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 1lne_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.096 176.117 -0.034 0.000 1.063 1 I CA 0.000 61.223 61.300 -0.128 0.000 1.566 1 I CB 0.000 37.752 38.000 -0.414 0.000 1.214 2 T N 4.329 118.860 114.554 -0.038 0.000 2.771 2 T HA 0.850 5.199 4.350 -0.000 0.000 0.281 2 T C 0.216 174.913 174.700 -0.004 0.000 0.982 2 T CA -0.172 61.926 62.100 -0.003 0.000 0.978 2 T CB 1.643 70.510 68.868 -0.002 0.000 0.930 2 T HN 0.984 nan 8.240 nan 0.000 0.447 3 G N 1.844 110.658 108.800 0.023 0.000 2.500 3 G HA2 0.497 4.457 3.960 -0.000 0.000 0.299 3 G HA3 0.497 4.457 3.960 -0.000 0.000 0.299 3 G C -1.156 173.789 174.900 0.076 0.000 1.242 3 G CA -0.611 44.512 45.100 0.038 0.000 0.859 3 G HN 0.526 nan 8.290 nan 0.000 0.481 4 T N 1.538 116.166 114.554 0.124 0.000 2.767 4 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 4 T C 0.322 175.119 174.700 0.161 0.000 0.963 4 T CA -0.033 62.153 62.100 0.143 0.000 1.019 4 T CB 1.164 70.146 68.868 0.189 0.000 0.923 4 T HN 0.480 nan 8.240 nan 0.000 0.468 5 S N 2.762 118.529 115.700 0.113 0.000 2.549 5 S HA 0.466 4.936 4.470 -0.000 0.000 0.279 5 S C 0.566 175.238 174.600 0.121 0.000 1.321 5 S CA -0.404 57.859 58.200 0.105 0.000 1.054 5 S CB 0.884 64.119 63.200 0.058 0.000 0.899 5 S HN 0.809 nan 8.310 nan 0.000 0.497 6 T N 1.574 116.215 114.554 0.145 0.000 2.647 6 T HA 0.612 4.962 4.350 -0.000 0.000 0.295 6 T C -1.705 173.058 174.700 0.106 0.000 1.126 6 T CA -0.500 61.680 62.100 0.134 0.000 1.040 6 T CB 0.992 69.977 68.868 0.195 0.000 1.472 6 T HN 0.300 nan 8.240 nan 0.000 0.500 7 V N 1.450 121.410 119.914 0.077 0.000 2.577 7 V HA 0.772 4.892 4.120 -0.000 0.000 0.303 7 V C 0.740 176.851 176.094 0.029 0.000 1.042 7 V CA -0.275 62.054 62.300 0.048 0.000 0.872 7 V CB 1.251 33.092 31.823 0.031 0.000 0.998 7 V HN 1.096 nan 8.190 nan 0.000 0.423 8 G N 2.220 111.037 108.800 0.029 0.000 2.887 8 G HA2 0.752 4.712 3.960 -0.000 0.000 0.277 8 G HA3 0.752 4.712 3.960 -0.000 0.000 0.277 8 G C -1.279 173.621 174.900 0.001 0.000 1.346 8 G CA -0.730 44.391 45.100 0.036 0.000 1.058 8 G HN 0.785 nan 8.290 nan 0.000 0.535 9 V N -0.983 118.937 119.914 0.011 0.000 2.888 9 V HA 0.934 5.054 4.120 -0.000 0.000 0.309 9 V C 0.104 175.987 176.094 -0.352 0.000 1.114 9 V CA 0.582 62.821 62.300 -0.101 0.000 0.940 9 V CB 1.700 33.524 31.823 0.003 0.000 1.021 9 V HN 1.584 nan 8.190 nan 0.000 0.426 10 G N 4.591 113.088 108.800 -0.506 0.000 2.706 10 G HA2 0.658 4.618 3.960 -0.000 0.000 0.307 10 G HA3 0.658 4.618 3.960 -0.000 0.000 0.307 10 G C -1.720 172.869 174.900 -0.520 0.000 1.307 10 G CA -0.940 43.661 45.100 -0.832 0.000 0.790 10 G HN 0.796 nan 8.290 nan 0.000 0.503 11 R N -0.780 119.522 120.500 -0.330 0.000 2.621 11 R HA 0.602 4.942 4.340 -0.000 0.000 0.292 11 R C 0.358 176.587 176.300 -0.118 0.000 0.969 11 R CA -0.233 55.826 56.100 -0.068 0.000 0.887 11 R CB 1.867 32.273 30.300 0.176 0.000 1.180 11 R HN 0.817 nan 8.270 nan 0.000 0.450 12 G N 0.627 109.345 108.800 -0.137 0.000 2.532 12 G HA2 0.197 4.157 3.960 -0.000 0.000 0.291 12 G HA3 0.197 4.157 3.960 -0.000 0.000 0.291 12 G C 0.811 175.671 174.900 -0.066 0.000 1.349 12 G CA -0.592 44.414 45.100 -0.157 0.000 1.038 12 G HN 0.390 nan 8.290 nan 0.000 0.518 13 V N 0.018 119.898 119.914 -0.056 0.000 2.392 13 V HA -0.130 3.990 4.120 -0.000 0.000 0.249 13 V C 2.585 178.692 176.094 0.022 0.000 1.059 13 V CA 1.376 63.674 62.300 -0.003 0.000 1.051 13 V CB -0.563 31.265 31.823 0.008 0.000 0.658 13 V HN 0.449 nan 8.190 nan 0.000 0.455 14 L N 0.044 121.279 121.223 0.020 0.000 2.599 14 L HA 0.239 4.579 4.340 -0.000 0.000 0.230 14 L C 1.767 178.648 176.870 0.018 0.000 1.141 14 L CA 0.878 55.734 54.840 0.025 0.000 0.877 14 L CB -0.553 41.526 42.059 0.032 0.000 1.009 14 L HN 0.582 nan 8.230 nan 0.000 0.447 15 G N 0.394 109.203 108.800 0.015 0.000 2.175 15 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 15 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 15 G C -0.023 174.889 174.900 0.020 0.000 0.982 15 G CA 0.215 45.332 45.100 0.027 0.000 0.641 15 G HN 0.524 nan 8.290 nan 0.000 0.527 16 D N 0.463 120.858 120.400 -0.010 0.000 2.304 16 D HA 0.425 5.064 4.640 -0.000 0.000 0.250 16 D C 0.245 176.514 176.300 -0.051 0.000 1.107 16 D CA -0.331 53.652 54.000 -0.029 0.000 0.885 16 D CB 1.208 41.977 40.800 -0.052 0.000 1.192 16 D HN 0.437 nan 8.370 nan 0.000 0.436 17 Q N 1.008 120.798 119.800 -0.018 0.000 2.293 17 Q HA 0.280 4.620 4.340 -0.000 0.000 0.251 17 Q C -0.521 175.408 176.000 -0.119 0.000 0.930 17 Q CA -0.516 55.282 55.803 -0.007 0.000 0.893 17 Q CB 0.752 29.549 28.738 0.098 0.000 1.215 17 Q HN 0.604 nan 8.270 nan 0.000 0.425 18 K N 1.785 122.071 120.400 -0.190 0.000 2.556 18 K HA 0.445 4.765 4.320 -0.000 0.000 0.274 18 K C -1.249 175.236 176.600 -0.191 0.000 0.966 18 K CA -1.042 55.083 56.287 -0.271 0.000 0.865 18 K CB 1.011 33.138 32.500 -0.622 0.000 1.444 18 K HN 0.400 nan 8.250 nan 0.000 0.433 19 N N 1.528 120.172 118.700 -0.094 0.000 2.498 19 N HA 0.491 5.231 4.740 -0.000 0.000 0.287 19 N C -0.309 175.214 175.510 0.022 0.000 1.097 19 N CA -0.407 52.626 53.050 -0.029 0.000 0.973 19 N CB 0.987 39.488 38.487 0.023 0.000 1.153 19 N HN 0.595 nan 8.380 nan 0.000 0.472 20 I N -1.716 118.840 120.570 -0.023 0.000 2.828 20 I HA 0.488 4.658 4.170 -0.000 0.000 0.302 20 I C -0.595 175.530 176.117 0.013 0.000 1.101 20 I CA -1.160 60.149 61.300 0.015 0.000 1.031 20 I CB 1.941 39.874 38.000 -0.111 0.000 1.231 20 I HN 0.151 nan 8.210 nan 0.000 0.427 21 N N 2.277 121.011 118.700 0.057 0.000 2.422 21 N HA 0.489 5.229 4.740 -0.000 0.000 0.264 21 N C -0.478 175.099 175.510 0.112 0.000 1.063 21 N CA -0.263 52.823 53.050 0.060 0.000 0.959 21 N CB 1.331 39.821 38.487 0.006 0.000 1.087 21 N HN 0.816 nan 8.380 nan 0.000 0.483 22 T N -1.367 113.250 114.554 0.104 0.000 2.858 22 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 22 T C -0.331 174.494 174.700 0.208 0.000 1.052 22 T CA -0.782 61.410 62.100 0.153 0.000 1.009 22 T CB 1.712 70.724 68.868 0.239 0.000 1.241 22 T HN 0.152 nan 8.240 nan 0.000 0.542 23 T N 1.364 116.087 114.554 0.282 0.000 2.848 23 T HA 0.461 4.811 4.350 -0.000 0.000 0.285 23 T C -1.884 173.040 174.700 0.373 0.000 0.995 23 T CA -0.452 61.812 62.100 0.274 0.000 0.970 23 T CB 0.890 69.868 68.868 0.183 0.000 0.976 23 T HN 0.621 nan 8.240 nan 0.000 0.441 24 Y N 2.382 122.772 120.300 0.150 0.000 2.335 24 Y HA 0.587 5.137 4.550 -0.000 0.000 0.339 24 Y C 0.066 175.972 175.900 0.011 0.000 0.987 24 Y CA -0.587 57.497 58.100 -0.028 0.000 1.140 24 Y CB 1.175 39.553 38.460 -0.136 0.000 1.173 24 Y HN 0.575 nan 8.280 nan 0.000 0.486 25 S N 4.739 120.078 115.700 -0.601 0.000 2.479 25 S HA 0.357 4.827 4.470 -0.000 0.000 0.169 25 S C 0.080 174.413 174.600 -0.445 0.000 1.181 25 S CA 0.326 58.252 58.200 -0.458 0.000 1.169 25 S CB -0.340 62.803 63.200 -0.096 0.000 1.384 25 S HN 1.038 nan 8.310 nan 0.000 0.412 26 T N 1.751 115.782 114.554 -0.872 0.000 13.229 26 T HA -0.258 4.092 4.350 -0.000 0.000 0.418 26 T C -0.008 174.313 174.700 -0.632 0.000 1.449 26 T CA 1.956 63.722 62.100 -0.557 0.000 2.373 26 T CB -1.471 67.247 68.868 -0.249 0.000 2.798 26 T HN 0.639 nan 8.240 nan 0.000 0.615 27 Y N -0.145 119.926 120.300 -0.381 0.000 2.519 27 Y HA 0.613 5.163 4.550 -0.000 0.000 0.324 27 Y C -0.006 175.607 175.900 -0.478 0.000 1.214 27 Y CA -1.028 56.826 58.100 -0.410 0.000 1.260 27 Y CB 0.698 38.785 38.460 -0.622 0.000 1.311 27 Y HN 0.253 nan 8.280 nan 0.000 0.505 28 Y N 0.824 121.186 120.300 0.103 0.000 2.341 28 Y HA 0.313 4.863 4.550 -0.000 0.000 0.340 28 Y C -0.978 174.947 175.900 0.040 0.000 0.997 28 Y CA -0.680 57.541 58.100 0.201 0.000 1.149 28 Y CB 0.192 38.809 38.460 0.261 0.000 1.171 28 Y HN 0.372 nan 8.280 nan 0.000 0.494 29 Y N 2.406 122.921 120.300 0.360 0.000 2.420 29 Y HA 0.363 4.913 4.550 -0.000 0.000 0.334 29 Y C 0.066 176.048 175.900 0.137 0.000 1.094 29 Y CA -1.131 57.119 58.100 0.251 0.000 1.126 29 Y CB 1.101 39.645 38.460 0.141 0.000 1.217 29 Y HN 0.398 nan 8.280 nan 0.000 0.462 30 L N 3.758 125.084 121.223 0.173 0.000 2.382 30 L HA 0.130 4.470 4.340 -0.000 0.000 0.259 30 L C -0.218 176.565 176.870 -0.144 0.000 1.291 30 L CA 0.396 55.035 54.840 -0.335 0.000 1.176 30 L CB -0.503 41.182 42.059 -0.622 0.000 1.373 30 L HN 0.583 nan 8.230 nan 0.000 0.426 31 Q N 1.778 121.581 119.800 0.004 0.000 2.275 31 Q HA 0.188 4.528 4.340 -0.000 0.000 0.266 31 Q C -1.432 174.535 176.000 -0.055 0.000 1.002 31 Q CA -0.712 55.045 55.803 -0.077 0.000 0.761 31 Q CB 2.236 30.932 28.738 -0.070 0.000 1.255 31 Q HN 0.255 nan 8.270 nan 0.000 0.446 32 D N 3.163 123.478 120.400 -0.142 0.000 2.412 32 D HA 0.209 4.849 4.640 -0.000 0.000 0.224 32 D C -0.258 175.891 176.300 -0.252 0.000 1.093 32 D CA -0.220 53.686 54.000 -0.156 0.000 0.850 32 D CB 0.823 41.458 40.800 -0.274 0.000 1.046 32 D HN 0.666 nan 8.370 nan 0.000 0.507 33 N N 1.008 119.619 118.700 -0.149 0.000 2.412 33 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 33 N C 1.498 176.934 175.510 -0.122 0.000 1.101 33 N CA 0.575 53.548 53.050 -0.128 0.000 0.881 33 N CB 0.436 38.890 38.487 -0.055 0.000 0.969 33 N HN 0.458 nan 8.380 nan 0.000 0.459 34 T N -1.857 112.612 114.554 -0.141 0.000 3.085 34 T HA 0.102 4.452 4.350 -0.000 0.000 0.263 34 T C 0.719 175.295 174.700 -0.207 0.000 1.127 34 T CA 0.300 62.320 62.100 -0.134 0.000 1.103 34 T CB 0.108 68.913 68.868 -0.105 0.000 0.921 34 T HN -0.004 nan 8.240 nan 0.000 0.510 35 R N 0.877 121.173 120.500 -0.339 0.000 2.388 35 R HA 0.553 4.893 4.340 -0.000 0.000 0.314 35 R C 1.142 177.132 176.300 -0.517 0.000 0.959 35 R CA -0.086 55.632 56.100 -0.636 0.000 0.851 35 R CB 1.368 31.026 30.300 -1.069 0.000 1.168 35 R HN 0.369 nan 8.270 nan 0.000 0.472 36 G N 2.743 111.401 108.800 -0.236 0.000 2.614 36 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.303 36 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.303 36 G C 0.120 174.997 174.900 -0.038 0.000 1.270 36 G CA 0.457 45.542 45.100 -0.025 0.000 0.988 36 G HN 0.645 nan 8.290 nan 0.000 0.551 37 D N 2.742 123.150 120.400 0.014 0.000 2.324 37 D HA 0.444 5.084 4.640 -0.000 0.000 0.235 37 D C 1.210 177.582 176.300 0.120 0.000 1.095 37 D CA 1.890 55.931 54.000 0.068 0.000 0.871 37 D CB -0.265 40.594 40.800 0.097 0.000 0.906 37 D HN 1.674 nan 8.370 nan 0.000 0.522 38 G N 0.226 109.005 108.800 -0.034 0.000 2.592 38 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.685 38 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.685 38 G C -0.988 173.753 174.900 -0.265 0.000 1.278 38 G CA -1.019 43.920 45.100 -0.269 0.000 0.822 38 G HN 0.103 nan 8.290 nan 0.000 0.652 39 I N 0.833 121.123 120.570 -0.466 0.000 2.378 39 I HA 0.595 4.765 4.170 -0.000 0.000 0.291 39 I C -0.589 175.313 176.117 -0.359 0.000 0.992 39 I CA -0.678 60.468 61.300 -0.257 0.000 1.154 39 I CB 1.369 39.177 38.000 -0.322 0.000 1.315 39 I HN 0.325 nan 8.210 nan 0.000 0.448 40 F N 3.332 123.385 119.950 0.171 0.000 2.507 40 F HA 0.515 5.042 4.527 -0.000 0.000 0.325 40 F C 0.220 176.121 175.800 0.168 0.000 1.116 40 F CA -0.606 57.481 58.000 0.145 0.000 0.930 40 F CB 2.200 41.291 39.000 0.151 0.000 1.146 40 F HN 0.219 nan 8.300 nan 0.000 0.447 41 T N 2.442 117.104 114.554 0.181 0.000 2.841 41 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 41 T C -1.338 173.401 174.700 0.066 0.000 1.000 41 T CA -0.701 61.521 62.100 0.204 0.000 0.977 41 T CB 1.012 69.946 68.868 0.111 0.000 0.979 41 T HN 0.277 nan 8.240 nan 0.000 0.446 42 Y N 0.640 121.129 120.300 0.315 0.000 2.562 42 Y HA 0.504 5.054 4.550 -0.000 0.000 0.343 42 Y C 0.009 176.149 175.900 0.400 0.000 1.025 42 Y CA -1.246 57.053 58.100 0.333 0.000 1.082 42 Y CB 1.394 39.980 38.460 0.211 0.000 1.264 42 Y HN 0.487 nan 8.280 nan 0.000 0.478 43 D N 0.854 121.556 120.400 0.503 0.000 2.317 43 D HA 0.442 5.082 4.640 -0.000 0.000 0.234 43 D C 0.005 176.463 176.300 0.263 0.000 1.112 43 D CA -0.164 54.064 54.000 0.380 0.000 0.840 43 D CB 1.640 42.436 40.800 -0.007 0.000 1.078 43 D HN 0.666 nan 8.370 nan 0.000 0.486 44 A N 4.005 126.986 122.820 0.267 0.000 2.275 44 A HA 0.089 4.408 4.320 -0.000 0.000 0.212 44 A C 0.778 178.433 177.584 0.120 0.000 1.201 44 A CA -0.150 52.005 52.037 0.197 0.000 0.843 44 A CB -0.425 18.727 19.000 0.253 0.000 0.873 44 A HN 0.727 nan 8.150 nan 0.000 0.492 45 K N -1.356 119.083 120.400 0.064 0.000 3.078 45 K HA -0.300 4.019 4.320 -0.000 0.000 0.261 45 K C -0.477 176.088 176.600 -0.059 0.000 0.947 45 K CA 0.770 56.995 56.287 -0.104 0.000 0.702 45 K CB -2.162 30.311 32.500 -0.045 0.000 1.318 45 K HN 0.642 nan 8.250 nan 0.000 0.473 46 Y N -3.661 116.728 120.300 0.148 0.000 4.881 46 Y HA -0.357 4.193 4.550 -0.000 0.000 0.241 46 Y C 0.728 176.613 175.900 -0.025 0.000 0.985 46 Y CA 1.331 59.475 58.100 0.073 0.000 1.976 46 Y CB -1.953 36.546 38.460 0.066 0.000 1.528 46 Y HN 0.372 nan 8.280 nan 0.000 0.581 47 R N -0.247 120.305 120.500 0.087 0.000 2.705 47 R HA 0.643 4.983 4.340 -0.000 0.000 0.246 47 R C 1.263 177.450 176.300 -0.189 0.000 1.142 47 R CA 0.188 56.271 56.100 -0.028 0.000 1.114 47 R CB 0.621 30.928 30.300 0.011 0.000 1.256 47 R HN 0.208 nan 8.270 nan 0.000 0.536 48 T N -3.475 110.963 114.554 -0.194 0.000 3.085 48 T HA 0.018 4.368 4.350 -0.000 0.000 0.264 48 T C 0.621 175.346 174.700 0.042 0.000 1.019 48 T CA -0.408 61.546 62.100 -0.243 0.000 0.910 48 T CB -0.043 68.670 68.868 -0.258 0.000 1.059 48 T HN 0.663 nan 8.240 nan 0.000 0.542 49 T N 1.473 116.042 114.554 0.025 0.000 2.817 49 T HA 0.679 5.028 4.350 -0.000 0.000 0.293 49 T C -0.241 174.492 174.700 0.055 0.000 0.964 49 T CA -0.756 61.368 62.100 0.040 0.000 1.085 49 T CB 0.751 69.626 68.868 0.013 0.000 0.921 49 T HN 0.281 nan 8.240 nan 0.000 0.502 50 L N 4.277 125.515 121.223 0.025 0.000 2.319 50 L HA 0.467 4.807 4.340 -0.000 0.000 0.267 50 L C -0.984 175.822 176.870 -0.106 0.000 1.011 50 L CA -2.380 52.444 54.840 -0.028 0.000 0.818 50 L CB 2.184 44.213 42.059 -0.050 0.000 1.316 50 L HN 0.529 nan 8.230 nan 0.000 0.432 51 P HA 0.149 nan 4.420 nan 0.000 0.231 51 P C 0.536 177.770 177.300 -0.111 0.000 1.168 51 P CA 0.710 63.620 63.100 -0.317 0.000 0.779 51 P CB 0.579 31.708 31.700 -0.951 0.000 0.844 52 G N -0.409 108.383 108.800 -0.013 0.000 2.472 52 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.205 52 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.205 52 G C -0.856 174.181 174.900 0.228 0.000 1.270 52 G CA -0.369 44.801 45.100 0.116 0.000 0.974 52 G HN 0.218 nan 8.290 nan 0.000 0.542 53 S N -0.255 115.598 115.700 0.256 0.000 2.525 53 S HA 0.600 5.070 4.470 -0.000 0.000 0.290 53 S C 0.233 175.010 174.600 0.296 0.000 1.152 53 S CA -0.388 57.954 58.200 0.238 0.000 1.072 53 S CB 1.609 64.845 63.200 0.060 0.000 1.027 53 S HN 1.168 nan 8.310 nan 0.000 0.500 54 L N 4.045 125.375 121.223 0.177 0.000 2.490 54 L HA 0.126 4.466 4.340 -0.000 0.000 0.274 54 L C -0.074 176.877 176.870 0.136 0.000 1.201 54 L CA 0.062 54.829 54.840 -0.120 0.000 0.869 54 L CB 0.120 42.115 42.059 -0.108 0.000 1.123 54 L HN 0.727 nan 8.230 nan 0.000 0.484 55 W N 6.748 128.037 121.300 -0.019 0.000 2.397 55 W HA 0.379 5.040 4.660 0.001 0.000 0.327 55 W C -0.504 176.068 176.519 0.088 0.000 1.421 55 W CA -0.193 57.187 57.345 0.059 0.000 1.288 55 W CB 0.459 29.932 29.460 0.020 0.000 1.312 55 W HN 0.740 nan 8.180 nan 0.000 0.559 56 A N 5.116 127.841 122.820 -0.158 0.000 2.337 56 A HA 0.495 4.815 4.320 -0.000 0.000 0.329 56 A C -1.409 176.079 177.584 -0.160 0.000 1.146 56 A CA -0.549 51.263 52.037 -0.376 0.000 0.800 56 A CB 1.595 20.101 19.000 -0.824 0.000 1.220 56 A HN 0.601 nan 8.150 nan 0.000 0.472 57 D N 0.650 121.085 120.400 0.058 0.000 2.819 57 D HA 0.604 5.244 4.640 -0.000 0.000 0.232 57 D C 0.643 177.110 176.300 0.278 0.000 1.160 57 D CA 0.178 54.241 54.000 0.105 0.000 0.858 57 D CB 1.980 42.696 40.800 -0.141 0.000 1.610 57 D HN 0.467 nan 8.370 nan 0.000 0.481 58 A N 2.421 125.378 122.820 0.229 0.000 1.970 58 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 58 A C 1.076 178.824 177.584 0.273 0.000 1.170 58 A CA 1.497 53.690 52.037 0.260 0.000 0.645 58 A CB -0.119 18.970 19.000 0.149 0.000 0.816 58 A HN 0.676 nan 8.150 nan 0.000 0.447 59 D N -3.790 116.648 120.400 0.064 0.000 2.513 59 D HA 0.103 4.743 4.640 -0.000 0.000 0.222 59 D C 0.318 176.351 176.300 -0.444 0.000 1.210 59 D CA 0.023 53.986 54.000 -0.061 0.000 0.825 59 D CB -0.503 40.259 40.800 -0.064 0.000 1.037 59 D HN 0.111 nan 8.370 nan 0.000 0.506 60 N N 0.112 118.437 118.700 -0.625 0.000 2.800 60 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 60 N C -1.119 174.168 175.510 -0.371 0.000 1.078 60 N CA 0.767 53.417 53.050 -0.667 0.000 0.804 60 N CB -1.054 36.748 38.487 -1.142 0.000 1.135 60 N HN 0.547 nan 8.380 nan 0.000 0.565 61 Q N -0.553 118.938 119.800 -0.515 0.000 2.330 61 Q HA 0.428 4.768 4.340 -0.000 0.000 0.269 61 Q C -0.793 174.896 176.000 -0.519 0.000 1.022 61 Q CA -0.429 55.204 55.803 -0.284 0.000 0.796 61 Q CB 0.812 29.547 28.738 -0.004 0.000 1.271 61 Q HN 0.199 nan 8.270 nan 0.000 0.450 62 F N 2.140 121.839 119.950 -0.418 0.000 2.471 62 F HA 0.319 4.846 4.527 -0.000 0.000 0.318 62 F C -0.074 175.460 175.800 -0.442 0.000 1.308 62 F CA -0.350 57.456 58.000 -0.324 0.000 1.162 62 F CB 0.290 39.090 39.000 -0.333 0.000 1.383 62 F HN 0.556 nan 8.300 nan 0.000 0.552 63 F N 0.543 120.546 119.950 0.088 0.000 2.695 63 F HA 0.422 4.948 4.527 -0.000 0.000 0.303 63 F C 1.490 177.339 175.800 0.082 0.000 1.091 63 F CA -0.517 57.523 58.000 0.067 0.000 1.300 63 F CB -0.276 38.741 39.000 0.029 0.000 1.071 63 F HN 0.177 nan 8.300 nan 0.000 0.578 64 A N 0.283 123.241 122.820 0.231 0.000 2.386 64 A HA 0.327 4.647 4.320 -0.000 0.000 0.248 64 A C 1.638 179.361 177.584 0.232 0.000 1.082 64 A CA 0.437 52.607 52.037 0.223 0.000 0.789 64 A CB 0.178 19.317 19.000 0.232 0.000 1.025 64 A HN 0.355 nan 8.150 nan 0.000 0.490 65 S N 1.172 117.005 115.700 0.221 0.000 2.370 65 S HA -0.281 4.189 4.470 -0.000 0.000 0.226 65 S C 1.723 176.499 174.600 0.293 0.000 1.033 65 S CA 1.967 60.297 58.200 0.217 0.000 1.011 65 S CB -0.846 62.470 63.200 0.192 0.000 0.852 65 S HN 0.860 nan 8.310 nan 0.000 0.457 66 Y N 2.843 123.283 120.300 0.232 0.000 2.403 66 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 66 Y C 1.494 177.696 175.900 0.503 0.000 1.143 66 Y CA 1.637 59.946 58.100 0.348 0.000 1.257 66 Y CB -0.399 38.199 38.460 0.230 0.000 0.984 66 Y HN 0.276 nan 8.280 nan 0.000 0.550 67 D N -0.458 120.187 120.400 0.408 0.000 2.234 67 D HA -0.055 4.584 4.640 -0.000 0.000 0.205 67 D C 2.292 178.522 176.300 -0.115 0.000 0.962 67 D CA 0.973 55.100 54.000 0.212 0.000 0.855 67 D CB -0.444 40.514 40.800 0.264 0.000 0.951 67 D HN 0.429 nan 8.370 nan 0.000 0.500 68 A N 2.016 124.816 122.820 -0.034 0.000 1.903 68 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 68 A C -0.237 177.213 177.584 -0.223 0.000 1.191 68 A CA 1.668 53.642 52.037 -0.106 0.000 0.638 68 A CB -1.564 17.426 19.000 -0.016 0.000 0.823 68 A HN 0.213 nan 8.150 nan 0.000 0.451 69 P HA 0.019 nan 4.420 nan 0.000 0.222 69 P C 1.524 178.557 177.300 -0.445 0.000 1.153 69 P CA 1.623 64.518 63.100 -0.341 0.000 0.798 69 P CB -0.110 31.348 31.700 -0.403 0.000 0.796 70 A N -0.416 122.045 122.820 -0.598 0.000 1.929 70 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 70 A C 2.296 179.523 177.584 -0.595 0.000 1.176 70 A CA 1.290 52.893 52.037 -0.723 0.000 0.628 70 A CB -1.601 16.498 19.000 -1.500 0.000 0.816 70 A HN 0.001 nan 8.150 nan 0.000 0.444 71 V N 0.716 120.293 119.914 -0.562 0.000 2.287 71 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 71 V C 2.182 178.051 176.094 -0.375 0.000 1.053 71 V CA 2.426 64.433 62.300 -0.488 0.000 1.027 71 V CB -0.734 30.831 31.823 -0.429 0.000 0.646 71 V HN 0.487 nan 8.190 nan 0.000 0.447 72 D N 0.100 120.270 120.400 -0.383 0.000 2.144 72 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 72 D C 2.229 178.344 176.300 -0.307 0.000 0.978 72 D CA 1.505 55.239 54.000 -0.444 0.000 0.833 72 D CB -0.353 40.263 40.800 -0.308 0.000 0.961 72 D HN 0.414 nan 8.370 nan 0.000 0.470 73 A N 0.201 122.849 122.820 -0.287 0.000 1.940 73 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 73 A C 2.046 179.606 177.584 -0.040 0.000 1.176 73 A CA 1.925 53.818 52.037 -0.241 0.000 0.631 73 A CB -0.768 18.029 19.000 -0.338 0.000 0.814 73 A HN 0.299 nan 8.150 nan 0.000 0.446 74 H N -2.715 116.243 119.070 -0.186 0.000 2.343 74 H HA -0.080 4.476 4.556 -0.000 0.000 0.303 74 H C 1.842 177.108 175.328 -0.103 0.000 1.068 74 H CA 1.931 57.892 56.048 -0.145 0.000 1.359 74 H CB -0.371 29.236 29.762 -0.258 0.000 1.402 74 H HN 0.540 nan 8.280 nan 0.000 0.515 75 Y N -0.315 119.847 120.300 -0.230 0.000 2.163 75 Y HA -0.278 4.272 4.550 -0.000 0.000 0.288 75 Y C 1.600 177.407 175.900 -0.155 0.000 1.136 75 Y CA 1.715 59.649 58.100 -0.277 0.000 1.147 75 Y CB -0.398 37.810 38.460 -0.420 0.000 0.987 75 Y HN 0.228 nan 8.280 nan 0.000 0.509 76 Y N -0.413 119.949 120.300 0.103 0.000 2.293 76 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 76 Y C 2.550 178.456 175.900 0.009 0.000 1.137 76 Y CA 0.553 58.682 58.100 0.049 0.000 1.202 76 Y CB -1.318 37.192 38.460 0.082 0.000 0.990 76 Y HN 0.242 nan 8.280 nan 0.000 0.537 77 A N 0.159 123.064 122.820 0.142 0.000 1.930 77 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 77 A C 2.645 180.263 177.584 0.057 0.000 1.175 77 A CA 1.602 53.713 52.037 0.124 0.000 0.627 77 A CB -1.369 17.691 19.000 0.099 0.000 0.815 77 A HN 0.443 nan 8.150 nan 0.000 0.443 78 G N -0.364 108.368 108.800 -0.113 0.000 2.418 78 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 78 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 78 G C 1.503 176.393 174.900 -0.016 0.000 1.158 78 G CA 1.296 46.304 45.100 -0.152 0.000 0.771 78 G HN 0.319 nan 8.290 nan 0.000 0.545 79 V N 1.070 120.951 119.914 -0.056 0.000 2.343 79 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 79 V C 3.154 179.358 176.094 0.183 0.000 1.051 79 V CA 2.354 64.703 62.300 0.082 0.000 1.036 79 V CB -0.997 30.895 31.823 0.115 0.000 0.654 79 V HN 0.398 nan 8.190 nan 0.000 0.451 80 T N -0.802 113.859 114.554 0.178 0.000 2.746 80 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 80 T C 1.768 176.637 174.700 0.282 0.000 1.039 80 T CA 2.033 64.256 62.100 0.205 0.000 1.142 80 T CB -0.406 68.598 68.868 0.226 0.000 0.866 80 T HN 0.583 nan 8.240 nan 0.000 0.444 81 Y N 2.504 122.894 120.300 0.149 0.000 2.165 81 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 81 Y C 1.922 177.871 175.900 0.081 0.000 1.155 81 Y CA 1.467 59.642 58.100 0.125 0.000 1.164 81 Y CB -0.479 38.006 38.460 0.042 0.000 0.978 81 Y HN 0.130 nan 8.280 nan 0.000 0.513 82 D N -0.810 119.758 120.400 0.279 0.000 2.097 82 D HA -0.243 4.397 4.640 -0.000 0.000 0.195 82 D C 1.963 178.228 176.300 -0.058 0.000 0.989 82 D CA 1.789 55.892 54.000 0.171 0.000 0.827 82 D CB -0.994 39.954 40.800 0.247 0.000 0.966 82 D HN 0.531 nan 8.370 nan 0.000 0.456 83 Y N 0.493 120.593 120.300 -0.333 0.000 2.097 83 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 83 Y C 2.157 177.724 175.900 -0.554 0.000 1.152 83 Y CA 1.637 59.246 58.100 -0.818 0.000 1.136 83 Y CB -0.662 37.283 38.460 -0.858 0.000 0.975 83 Y HN -0.051 nan 8.280 nan 0.000 0.498 84 Y N 0.674 120.780 120.300 -0.322 0.000 2.224 84 Y HA -0.219 4.330 4.550 -0.000 0.000 0.289 84 Y C 2.690 178.316 175.900 -0.456 0.000 1.146 84 Y CA 2.082 59.954 58.100 -0.381 0.000 1.182 84 Y CB -0.535 37.789 38.460 -0.227 0.000 0.983 84 Y HN 0.148 nan 8.280 nan 0.000 0.524 85 K N -0.002 120.213 120.400 -0.309 0.000 2.001 85 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 85 K C 1.766 178.211 176.600 -0.258 0.000 1.048 85 K CA 1.631 57.741 56.287 -0.294 0.000 0.932 85 K CB -0.085 32.241 32.500 -0.291 0.000 0.715 85 K HN 0.191 nan 8.250 nan 0.000 0.437 86 N N 0.215 118.756 118.700 -0.264 0.000 2.171 86 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 86 N C 1.770 177.076 175.510 -0.340 0.000 1.021 86 N CA 1.168 54.088 53.050 -0.217 0.000 0.854 86 N CB -0.101 38.334 38.487 -0.086 0.000 0.994 86 N HN 0.038 nan 8.380 nan 0.000 0.426 87 V N 0.094 119.634 119.914 -0.623 0.000 2.599 87 V HA -0.044 4.076 4.120 -0.000 0.000 0.245 87 V C 1.129 176.639 176.094 -0.972 0.000 1.046 87 V CA 1.179 62.960 62.300 -0.865 0.000 1.065 87 V CB -0.252 30.756 31.823 -1.359 0.000 0.703 87 V HN 0.372 nan 8.190 nan 0.000 0.464 88 H N -1.038 117.687 119.070 -0.576 0.000 3.058 88 H HA 0.319 4.875 4.556 -0.000 0.000 0.266 88 H C 0.551 175.634 175.328 -0.407 0.000 1.135 88 H CA -0.181 55.504 56.048 -0.604 0.000 1.174 88 H CB 0.265 29.345 29.762 -1.137 0.000 1.581 88 H HN 0.362 nan 8.280 nan 0.000 0.553 89 N N 1.339 119.892 118.700 -0.246 0.000 2.754 89 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 89 N C 0.031 175.469 175.510 -0.120 0.000 1.093 89 N CA 0.376 53.331 53.050 -0.157 0.000 0.699 89 N CB -0.454 37.970 38.487 -0.105 0.000 1.016 89 N HN 0.432 nan 8.380 nan 0.000 0.552 90 R N 0.909 121.327 120.500 -0.136 0.000 2.445 90 R HA 0.451 4.791 4.340 -0.000 0.000 0.308 90 R C -0.228 175.948 176.300 -0.208 0.000 0.961 90 R CA -0.541 55.495 56.100 -0.106 0.000 0.862 90 R CB 0.807 31.081 30.300 -0.043 0.000 1.144 90 R HN 0.092 nan 8.270 nan 0.000 0.447 91 L N 4.225 125.330 121.223 -0.197 0.000 2.259 91 L HA 0.247 4.587 4.340 -0.000 0.000 0.288 91 L C 0.510 177.227 176.870 -0.256 0.000 1.051 91 L CA -0.092 54.608 54.840 -0.234 0.000 0.824 91 L CB 0.983 42.977 42.059 -0.108 0.000 1.206 91 L HN 0.960 nan 8.230 nan 0.000 0.429 92 S N 1.874 117.362 115.700 -0.354 0.000 3.460 92 S HA -0.298 4.172 4.470 -0.000 0.000 0.637 92 S C 0.886 175.264 174.600 -0.370 0.000 2.505 92 S CA 1.190 59.239 58.200 -0.252 0.000 2.686 92 S CB -0.365 62.730 63.200 -0.174 0.000 0.330 92 S HN 0.730 nan 8.310 nan 0.000 1.795 93 Y N 0.951 121.076 120.300 -0.292 0.000 2.373 93 Y HA 0.155 4.704 4.550 -0.000 0.000 0.293 93 Y C 1.899 177.512 175.900 -0.480 0.000 1.129 93 Y CA 1.319 59.165 58.100 -0.423 0.000 1.226 93 Y CB -0.590 37.612 38.460 -0.429 0.000 1.000 93 Y HN 0.628 nan 8.280 nan 0.000 0.549 94 D N -0.284 119.605 120.400 -0.852 0.000 2.339 94 D HA 0.109 4.749 4.640 -0.000 0.000 0.217 94 D C 1.831 177.911 176.300 -0.366 0.000 1.050 94 D CA 0.629 54.163 54.000 -0.776 0.000 0.856 94 D CB -0.144 40.025 40.800 -1.052 0.000 0.922 94 D HN 0.537 nan 8.370 nan 0.000 0.518 95 G N 1.101 109.714 108.800 -0.312 0.000 2.184 95 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.264 95 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.264 95 G C 0.605 175.408 174.900 -0.161 0.000 0.975 95 G CA 0.382 45.370 45.100 -0.186 0.000 0.642 95 G HN 0.522 nan 8.290 nan 0.000 0.536 96 N N 0.550 119.125 118.700 -0.208 0.000 2.451 96 N HA 0.169 4.909 4.740 -0.000 0.000 0.271 96 N C 0.530 175.960 175.510 -0.134 0.000 1.410 96 N CA 0.277 53.244 53.050 -0.138 0.000 0.884 96 N CB -0.672 37.752 38.487 -0.105 0.000 1.332 96 N HN 0.456 nan 8.380 nan 0.000 0.498 97 N N -0.451 118.160 118.700 -0.147 0.000 2.747 97 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 97 N C -0.519 174.930 175.510 -0.102 0.000 1.107 97 N CA 0.398 53.413 53.050 -0.060 0.000 0.707 97 N CB -0.789 37.709 38.487 0.017 0.000 1.054 97 N HN 0.394 nan 8.380 nan 0.000 0.555 98 A N 0.357 123.006 122.820 -0.284 0.000 2.561 98 A HA 0.463 4.783 4.320 -0.000 0.000 0.234 98 A C 1.014 178.555 177.584 -0.072 0.000 1.055 98 A CA 0.571 52.449 52.037 -0.266 0.000 0.756 98 A CB 0.277 18.884 19.000 -0.654 0.000 0.986 98 A HN 0.523 nan 8.150 nan 0.000 0.505 99 A N 2.169 125.065 122.820 0.126 0.000 2.498 99 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 99 A C 0.136 177.974 177.584 0.423 0.000 1.068 99 A CA -0.028 52.195 52.037 0.312 0.000 0.766 99 A CB -0.192 19.055 19.000 0.411 0.000 1.003 99 A HN 0.732 nan 8.150 nan 0.000 0.497 100 I N 2.962 123.798 120.570 0.443 0.000 2.304 100 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 100 I C 0.453 176.858 176.117 0.480 0.000 1.018 100 I CA 0.044 61.633 61.300 0.481 0.000 1.260 100 I CB 0.789 39.013 38.000 0.373 0.000 1.390 100 I HN 0.681 nan 8.210 nan 0.000 0.475 101 R N 4.191 124.960 120.500 0.448 0.000 2.711 101 R HA 0.741 5.081 4.340 -0.000 0.000 0.284 101 R C -0.991 175.517 176.300 0.347 0.000 0.968 101 R CA -0.724 55.648 56.100 0.453 0.000 0.924 101 R CB 2.386 32.892 30.300 0.342 0.000 1.162 101 R HN 0.498 nan 8.270 nan 0.000 0.465 102 S N 0.272 116.219 115.700 0.412 0.000 2.540 102 S HA 0.464 4.934 4.470 -0.000 0.000 0.275 102 S C -1.118 173.708 174.600 0.376 0.000 1.123 102 S CA -0.778 57.625 58.200 0.338 0.000 0.907 102 S CB 2.253 65.706 63.200 0.421 0.000 1.081 102 S HN 0.474 nan 8.310 nan 0.000 0.476 103 S N 1.532 117.373 115.700 0.236 0.000 2.500 103 S HA 0.774 5.244 4.470 -0.000 0.000 0.301 103 S C -0.090 174.670 174.600 0.266 0.000 1.092 103 S CA -0.756 57.604 58.200 0.265 0.000 1.030 103 S CB 1.502 64.782 63.200 0.135 0.000 1.031 103 S HN 0.715 nan 8.310 nan 0.000 0.483 104 V N -0.002 120.068 119.914 0.259 0.000 3.166 104 V HA 0.667 4.786 4.120 -0.000 0.000 0.317 104 V C 0.001 176.214 176.094 0.198 0.000 1.136 104 V CA -0.779 61.606 62.300 0.143 0.000 1.035 104 V CB 0.702 32.446 31.823 -0.132 0.000 1.110 104 V HN 1.001 nan 8.190 nan 0.000 0.450 105 H N -1.515 117.666 119.070 0.185 0.000 2.791 105 H HA -0.215 4.341 4.556 0.000 0.000 0.302 105 H C -0.519 174.968 175.328 0.265 0.000 1.198 105 H CA 1.201 57.350 56.048 0.168 0.000 1.145 105 H CB -1.687 28.011 29.762 -0.107 0.000 1.385 105 H HN 0.930 nan 8.280 nan 0.000 0.409 106 Y N 1.171 121.615 120.300 0.239 0.000 2.436 106 Y HA 0.330 4.880 4.550 0.000 0.000 0.336 106 Y C 1.107 177.106 175.900 0.165 0.000 1.049 106 Y CA 1.174 59.361 58.100 0.146 0.000 1.294 106 Y CB 0.643 39.117 38.460 0.023 0.000 1.179 106 Y HN 0.514 nan 8.280 nan 0.000 0.520 107 S N 3.557 119.063 115.700 -0.323 0.000 3.443 107 S HA -0.264 4.206 4.470 -0.000 0.000 0.635 107 S C -0.989 173.683 174.600 0.120 0.000 2.555 107 S CA 0.833 58.894 58.200 -0.232 0.000 2.778 107 S CB -0.657 62.255 63.200 -0.480 0.000 0.331 107 S HN 0.886 nan 8.310 nan 0.000 1.765 108 Q N 0.009 119.866 119.800 0.094 0.000 2.337 108 Q HA 0.521 4.861 4.340 -0.000 0.000 0.270 108 Q C 0.524 176.611 176.000 0.144 0.000 1.043 108 Q CA -0.097 55.756 55.803 0.083 0.000 0.794 108 Q CB 1.637 30.356 28.738 -0.032 0.000 1.281 108 Q HN 1.740 nan 8.270 nan 0.000 0.446 109 G N 1.875 110.768 108.800 0.156 0.000 2.341 109 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 109 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 109 G C -0.574 174.457 174.900 0.219 0.000 1.021 109 G CA 0.477 45.676 45.100 0.164 0.000 0.905 109 G HN 0.610 nan 8.290 nan 0.000 0.508 110 Y N 0.995 121.388 120.300 0.155 0.000 2.436 110 Y HA 0.394 4.944 4.550 -0.000 0.000 0.343 110 Y C 0.657 176.640 175.900 0.139 0.000 1.008 110 Y CA -1.145 57.061 58.100 0.176 0.000 1.241 110 Y CB 0.548 39.172 38.460 0.274 0.000 1.153 110 Y HN 0.143 nan 8.280 nan 0.000 0.521 111 N N 5.882 124.340 118.700 -0.403 0.000 3.052 111 N HA 0.056 4.796 4.740 -0.000 0.000 0.302 111 N C -0.897 174.227 175.510 -0.644 0.000 1.332 111 N CA 0.105 52.963 53.050 -0.321 0.000 1.129 111 N CB -0.468 38.059 38.487 0.067 0.000 1.436 111 N HN 0.622 nan 8.380 nan 0.000 0.536 112 N N -0.122 118.184 118.700 -0.657 0.000 3.116 112 N HA 0.635 5.375 4.740 -0.000 0.000 0.244 112 N C -1.927 173.596 175.510 0.022 0.000 1.485 112 N CA -0.480 52.330 53.050 -0.399 0.000 0.884 112 N CB 1.603 39.874 38.487 -0.361 0.000 1.415 112 N HN 0.074 nan 8.380 nan 0.000 0.524 113 A N 0.361 123.248 122.820 0.112 0.000 2.549 113 A HA 0.823 5.143 4.320 -0.000 0.000 0.297 113 A C -1.775 175.914 177.584 0.175 0.000 1.061 113 A CA -0.520 51.542 52.037 0.042 0.000 0.690 113 A CB 0.706 19.677 19.000 -0.047 0.000 1.287 113 A HN 0.706 nan 8.150 nan 0.000 0.402 114 F N -1.667 118.187 119.950 -0.160 0.000 2.741 114 F HA 0.686 5.213 4.527 -0.001 0.000 0.311 114 F C -1.200 174.569 175.800 -0.052 0.000 1.149 114 F CA -1.427 56.548 58.000 -0.041 0.000 0.930 114 F CB 1.000 39.961 39.000 -0.064 0.000 1.312 114 F HN 0.805 nan 8.300 nan 0.000 0.450 115 W N 4.831 126.139 121.300 0.014 0.000 2.335 115 W HA 0.315 4.975 4.660 0.000 0.000 0.307 115 W C -0.520 176.004 176.519 0.007 0.000 1.117 115 W CA -0.587 56.714 57.345 -0.074 0.000 1.228 115 W CB 1.693 31.142 29.460 -0.019 0.000 1.240 115 W HN 0.840 nan 8.180 nan 0.000 0.468 116 N N 4.091 122.419 118.700 -0.621 0.000 2.268 116 N HA 0.139 4.879 4.740 -0.000 0.000 0.204 116 N C 1.066 176.183 175.510 -0.656 0.000 1.124 116 N CA 0.479 53.283 53.050 -0.409 0.000 0.838 116 N CB 0.313 38.696 38.487 -0.174 0.000 0.994 116 N HN 0.791 nan 8.380 nan 0.000 0.489 117 G N -1.129 106.901 108.800 -1.284 0.000 2.232 117 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.226 117 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.226 117 G C 0.806 175.356 174.900 -0.582 0.000 0.996 117 G CA 0.386 45.148 45.100 -0.563 0.000 0.626 117 G HN 0.440 nan 8.290 nan 0.000 0.509 118 S N -0.127 114.967 115.700 -1.010 0.000 2.769 118 S HA 0.409 4.879 4.470 -0.000 0.000 0.258 118 S C 0.291 174.411 174.600 -0.799 0.000 1.080 118 S CA 0.918 58.741 58.200 -0.628 0.000 0.943 118 S CB 0.993 63.994 63.200 -0.331 0.000 0.893 118 S HN 1.103 nan 8.310 nan 0.000 0.490 119 E N 0.032 119.569 120.200 -1.106 0.000 2.439 119 E HA 0.532 4.881 4.350 -0.000 0.000 0.279 119 E C -1.478 174.866 176.600 -0.426 0.000 1.077 119 E CA -0.929 55.159 56.400 -0.521 0.000 0.849 119 E CB 0.704 30.245 29.700 -0.266 0.000 1.408 119 E HN -0.028 nan 8.360 nan 0.000 0.457 120 M N 1.198 120.751 119.600 -0.078 0.000 2.274 120 M HA 0.457 4.937 4.480 -0.000 0.000 0.344 120 M C -1.014 174.999 176.300 -0.478 0.000 1.161 120 M CA -0.769 54.405 55.300 -0.211 0.000 1.126 120 M CB 1.710 34.294 32.600 -0.025 0.000 1.522 120 M HN 0.372 nan 8.290 nan 0.000 0.461 121 V N 2.932 122.286 119.914 -0.933 0.000 2.638 121 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 121 V C -1.545 173.975 176.094 -0.956 0.000 1.052 121 V CA -0.795 60.904 62.300 -1.002 0.000 0.885 121 V CB 1.764 32.526 31.823 -1.768 0.000 0.999 121 V HN 0.657 nan 8.190 nan 0.000 0.424 122 Y N 1.697 121.864 120.300 -0.222 0.000 2.406 122 Y HA 0.723 5.272 4.550 -0.000 0.000 0.340 122 Y C 0.776 176.759 175.900 0.139 0.000 0.975 122 Y CA -0.484 57.596 58.100 -0.033 0.000 1.056 122 Y CB 2.292 40.741 38.460 -0.017 0.000 1.210 122 Y HN 0.772 nan 8.280 nan 0.000 0.448 123 G N 0.903 109.970 108.800 0.445 0.000 2.562 123 G HA2 0.143 4.103 3.960 -0.000 0.000 0.275 123 G HA3 0.143 4.103 3.960 -0.000 0.000 0.275 123 G C 0.045 175.140 174.900 0.326 0.000 1.196 123 G CA -0.463 44.960 45.100 0.539 0.000 0.908 123 G HN 0.687 nan 8.290 nan 0.000 0.524 124 D N -0.290 120.306 120.400 0.327 0.000 2.349 124 D HA 0.225 4.865 4.640 -0.000 0.000 0.215 124 D C 1.603 178.034 176.300 0.218 0.000 1.016 124 D CA 1.252 55.407 54.000 0.259 0.000 0.870 124 D CB 0.248 41.253 40.800 0.342 0.000 0.917 124 D HN 0.905 nan 8.370 nan 0.000 0.524 125 G N 2.097 111.021 108.800 0.206 0.000 2.814 125 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.677 125 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.677 125 G C 0.131 175.145 174.900 0.189 0.000 1.429 125 G CA 0.020 45.244 45.100 0.208 0.000 0.868 125 G HN 0.184 nan 8.290 nan 0.000 0.553 126 D N -0.750 119.754 120.400 0.174 0.000 2.339 126 D HA 0.397 5.037 4.640 -0.000 0.000 0.217 126 D C 1.870 178.229 176.300 0.097 0.000 1.050 126 D CA 1.153 55.226 54.000 0.121 0.000 0.856 126 D CB -0.082 40.775 40.800 0.096 0.000 0.922 126 D HN 2.200 nan 8.370 nan 0.000 0.518 127 G N -0.230 108.639 108.800 0.114 0.000 2.199 127 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 127 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 127 G C 0.992 175.913 174.900 0.034 0.000 0.982 127 G CA 0.506 45.654 45.100 0.080 0.000 0.632 127 G HN 0.414 nan 8.290 nan 0.000 0.529 128 Q N -1.357 118.454 119.800 0.018 0.000 2.619 128 Q HA 0.102 4.442 4.340 -0.000 0.000 0.230 128 Q C 2.525 178.450 176.000 -0.126 0.000 0.871 128 Q CA 1.175 56.953 55.803 -0.043 0.000 0.934 128 Q CB 0.235 28.958 28.738 -0.025 0.000 1.183 128 Q HN 0.454 nan 8.270 nan 0.000 0.631 129 T N 0.255 114.752 114.554 -0.095 0.000 2.894 129 T HA 0.095 4.444 4.350 -0.000 0.000 0.258 129 T C 0.031 174.494 174.700 -0.394 0.000 1.043 129 T CA 0.975 62.922 62.100 -0.254 0.000 1.141 129 T CB 0.104 68.942 68.868 -0.050 0.000 0.873 129 T HN -0.047 nan 8.240 nan 0.000 0.449 130 F N -0.169 119.778 119.950 -0.005 0.000 2.626 130 F HA 0.557 5.083 4.527 -0.000 0.000 0.311 130 F C -0.260 175.568 175.800 0.046 0.000 1.088 130 F CA -1.798 56.230 58.000 0.047 0.000 0.949 130 F CB 1.524 40.579 39.000 0.091 0.000 1.322 130 F HN -0.057 nan 8.300 nan 0.000 0.461 131 I N -0.631 120.115 120.570 0.294 0.000 3.062 131 I HA 0.657 4.827 4.170 -0.000 0.000 0.316 131 I C -2.639 173.602 176.117 0.207 0.000 1.041 131 I CA -2.867 58.554 61.300 0.202 0.000 1.069 131 I CB 1.068 39.148 38.000 0.134 0.000 1.300 131 I HN 0.210 nan 8.210 nan 0.000 0.518 132 P HA 0.020 nan 4.420 nan 0.000 0.258 132 P C 0.307 177.660 177.300 0.087 0.000 1.172 132 P CA 0.261 63.423 63.100 0.104 0.000 0.762 132 P CB 0.360 32.085 31.700 0.042 0.000 0.764 133 L N 3.121 124.401 121.223 0.095 0.000 2.265 133 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 133 L C 2.103 179.018 176.870 0.075 0.000 1.117 133 L CA 1.875 56.778 54.840 0.106 0.000 0.782 133 L CB -1.025 41.077 42.059 0.072 0.000 0.914 133 L HN 0.363 nan 8.230 nan 0.000 0.441 134 S N -1.312 114.310 115.700 -0.131 0.000 2.603 134 S HA 0.000 4.470 4.470 -0.000 0.000 0.229 134 S C 1.932 176.529 174.600 -0.006 0.000 0.972 134 S CA 0.452 58.450 58.200 -0.337 0.000 0.935 134 S CB -0.637 62.080 63.200 -0.805 0.000 0.769 134 S HN 0.397 nan 8.310 nan 0.000 0.536 135 G N 1.076 109.905 108.800 0.048 0.000 2.744 135 G HA2 0.349 4.309 3.960 -0.000 0.000 0.211 135 G HA3 0.349 4.309 3.960 -0.000 0.000 0.211 135 G C 0.521 175.516 174.900 0.159 0.000 1.143 135 G CA 0.121 45.306 45.100 0.143 0.000 0.788 135 G HN 0.659 nan 8.290 nan 0.000 0.534 136 G N 0.035 108.879 108.800 0.074 0.000 2.415 136 G HA2 0.420 4.380 3.960 -0.000 0.000 0.317 136 G HA3 0.420 4.380 3.960 -0.000 0.000 0.317 136 G C 0.699 175.488 174.900 -0.185 0.000 1.152 136 G CA -0.676 44.403 45.100 -0.035 0.000 0.956 136 G HN 0.147 nan 8.290 nan 0.000 0.458 137 I N 1.968 122.238 120.570 -0.501 0.000 2.454 137 I HA -0.166 4.004 4.170 -0.000 0.000 0.254 137 I C 2.155 178.117 176.117 -0.258 0.000 1.156 137 I CA 1.700 62.599 61.300 -0.668 0.000 1.433 137 I CB 0.210 37.628 38.000 -0.970 0.000 1.082 137 I HN 0.585 nan 8.210 nan 0.000 0.432 138 D N 0.178 120.475 120.400 -0.172 0.000 2.178 138 D HA -0.154 4.486 4.640 -0.000 0.000 0.202 138 D C 2.047 178.362 176.300 0.025 0.000 0.974 138 D CA 1.084 55.039 54.000 -0.076 0.000 0.841 138 D CB -0.851 39.900 40.800 -0.083 0.000 0.953 138 D HN 0.285 nan 8.370 nan 0.000 0.478 139 V N 0.588 120.519 119.914 0.028 0.000 2.307 139 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 139 V C 2.796 179.018 176.094 0.212 0.000 1.045 139 V CA 1.138 63.498 62.300 0.099 0.000 1.024 139 V CB -0.315 31.574 31.823 0.110 0.000 0.651 139 V HN 0.124 nan 8.190 nan 0.000 0.449 140 V N 0.413 120.448 119.914 0.201 0.000 2.295 140 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 140 V C 2.674 178.905 176.094 0.229 0.000 1.049 140 V CA 2.192 64.670 62.300 0.296 0.000 1.024 140 V CB -1.056 30.915 31.823 0.247 0.000 0.648 140 V HN 0.562 nan 8.190 nan 0.000 0.447 141 A N -0.882 122.021 122.820 0.138 0.000 2.014 141 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 141 A C 2.055 179.723 177.584 0.140 0.000 1.163 141 A CA 1.862 53.972 52.037 0.122 0.000 0.652 141 A CB -0.811 18.200 19.000 0.019 0.000 0.808 141 A HN 0.807 nan 8.150 nan 0.000 0.449 142 H N 0.156 119.251 119.070 0.042 0.000 2.321 142 H HA -0.116 4.439 4.556 -0.000 0.000 0.300 142 H C 1.923 177.222 175.328 -0.048 0.000 1.087 142 H CA 1.822 57.870 56.048 0.001 0.000 1.319 142 H CB 0.099 29.876 29.762 0.025 0.000 1.379 142 H HN 0.438 nan 8.280 nan 0.000 0.501 143 E N 0.425 120.806 120.200 0.302 0.000 2.077 143 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 143 E C 2.329 178.982 176.600 0.089 0.000 0.989 143 E CA 0.721 57.300 56.400 0.297 0.000 0.800 143 E CB -0.438 29.436 29.700 0.291 0.000 0.746 143 E HN 0.423 nan 8.360 nan 0.000 0.452 144 L N 1.440 122.692 121.223 0.048 0.000 2.201 144 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 144 L C 2.124 178.852 176.870 -0.237 0.000 1.105 144 L CA 1.567 56.347 54.840 -0.101 0.000 0.775 144 L CB -0.628 41.471 42.059 0.067 0.000 0.913 144 L HN 0.021 nan 8.230 nan 0.000 0.440 145 T N -1.849 112.624 114.554 -0.134 0.000 2.915 145 T HA -0.143 4.206 4.350 -0.000 0.000 0.269 145 T C 1.688 176.230 174.700 -0.264 0.000 1.071 145 T CA 1.016 63.019 62.100 -0.162 0.000 1.132 145 T CB -0.358 68.495 68.868 -0.025 0.000 0.878 145 T HN 0.396 nan 8.240 nan 0.000 0.479 146 H N 1.099 120.005 119.070 -0.273 0.000 2.422 146 H HA 0.085 4.641 4.556 -0.000 0.000 0.298 146 H C 2.523 177.528 175.328 -0.539 0.000 1.098 146 H CA 1.239 57.120 56.048 -0.279 0.000 1.315 146 H CB -0.465 29.210 29.762 -0.145 0.000 1.382 146 H HN 0.414 nan 8.280 nan 0.000 0.523 147 A N 0.458 122.710 122.820 -0.947 0.000 1.898 147 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 147 A C 2.844 180.219 177.584 -0.348 0.000 1.181 147 A CA 1.386 52.707 52.037 -1.193 0.000 0.620 147 A CB -0.781 16.956 19.000 -2.105 0.000 0.819 147 A HN 0.209 nan 8.150 nan 0.000 0.442 148 V N -0.027 119.690 119.914 -0.328 0.000 2.287 148 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 148 V C 2.753 178.794 176.094 -0.089 0.000 1.053 148 V CA 2.566 64.742 62.300 -0.207 0.000 1.027 148 V CB -1.389 30.189 31.823 -0.408 0.000 0.646 148 V HN 0.611 nan 8.190 nan 0.000 0.447 149 T N -0.488 114.011 114.554 -0.091 0.000 2.720 149 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 149 T C 1.661 176.366 174.700 0.009 0.000 1.037 149 T CA 1.761 63.852 62.100 -0.016 0.000 1.144 149 T CB -0.452 68.445 68.868 0.048 0.000 0.864 149 T HN 0.458 nan 8.240 nan 0.000 0.444 150 D N 0.128 120.533 120.400 0.008 0.000 2.149 150 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 150 D C 1.493 177.708 176.300 -0.141 0.000 0.990 150 D CA 1.126 55.109 54.000 -0.029 0.000 0.839 150 D CB -0.269 40.541 40.800 0.016 0.000 0.948 150 D HN 0.505 nan 8.370 nan 0.000 0.460 151 Y N -0.157 120.145 120.300 0.004 0.000 2.523 151 Y HA 0.020 4.570 4.550 -0.000 0.000 0.279 151 Y C 2.091 177.971 175.900 -0.032 0.000 1.139 151 Y CA 0.845 58.951 58.100 0.011 0.000 1.296 151 Y CB 0.259 38.739 38.460 0.032 0.000 1.045 151 Y HN 0.045 nan 8.280 nan 0.000 0.538 152 T N -4.508 110.074 114.554 0.047 0.000 3.066 152 T HA 0.338 4.688 4.350 -0.000 0.000 0.176 152 T C 2.103 176.784 174.700 -0.031 0.000 0.826 152 T CA 0.352 62.440 62.100 -0.020 0.000 1.280 152 T CB -0.733 68.079 68.868 -0.094 0.000 2.214 152 T HN -0.094 nan 8.240 nan 0.000 0.399 153 A N 1.008 123.808 122.820 -0.034 0.000 1.972 153 A HA 0.403 4.723 4.320 -0.000 0.000 0.219 153 A C 2.164 179.753 177.584 0.008 0.000 1.169 153 A CA 1.699 53.731 52.037 -0.009 0.000 0.635 153 A CB -1.715 17.292 19.000 0.012 0.000 0.810 153 A HN 2.060 nan 8.150 nan 0.000 0.446 154 G N -1.234 107.573 108.800 0.012 0.000 2.221 154 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.265 154 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.265 154 G C 0.028 174.958 174.900 0.050 0.000 1.041 154 G CA 0.212 45.321 45.100 0.016 0.000 0.807 154 G HN 0.535 nan 8.290 nan 0.000 0.502 155 L N 1.146 122.418 121.223 0.081 0.000 2.660 155 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 155 L C 1.901 178.850 176.870 0.130 0.000 1.194 155 L CA -0.136 54.770 54.840 0.109 0.000 0.945 155 L CB 0.230 42.375 42.059 0.143 0.000 1.212 155 L HN 0.452 nan 8.230 nan 0.000 0.490 156 I N 1.639 122.273 120.570 0.107 0.000 2.752 156 I HA -0.139 4.031 4.170 -0.000 0.000 0.287 156 I C -0.006 176.216 176.117 0.175 0.000 1.188 156 I CA -0.122 61.250 61.300 0.119 0.000 1.427 156 I CB 0.292 38.339 38.000 0.079 0.000 1.365 156 I HN 0.511 nan 8.210 nan 0.000 0.585 157 Y N 6.518 126.836 120.300 0.031 0.000 3.028 157 Y HA 0.149 4.698 4.550 -0.000 0.000 0.381 157 Y C 0.387 176.307 175.900 0.034 0.000 1.139 157 Y CA 0.089 58.207 58.100 0.029 0.000 2.013 157 Y CB -0.631 37.833 38.460 0.006 0.000 2.146 157 Y HN 0.736 nan 8.280 nan 0.000 0.412 158 Q N 0.247 120.026 119.800 -0.035 0.000 2.647 158 Q HA 0.323 4.663 4.340 -0.000 0.000 0.283 158 Q C -0.658 175.314 176.000 -0.046 0.000 0.943 158 Q CA -0.988 54.773 55.803 -0.070 0.000 0.813 158 Q CB 1.132 29.868 28.738 -0.003 0.000 1.477 158 Q HN 0.279 nan 8.270 nan 0.000 0.393 159 N N 0.839 119.511 118.700 -0.047 0.000 1.324 159 N HA -0.276 4.464 4.740 -0.000 0.000 0.111 159 N C 0.478 175.958 175.510 -0.050 0.000 0.839 159 N CA 1.369 54.390 53.050 -0.048 0.000 0.856 159 N CB -0.870 37.588 38.487 -0.048 0.000 0.936 159 N HN 0.892 nan 8.380 nan 0.000 0.657 160 E N 0.507 120.651 120.200 -0.094 0.000 2.077 160 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 160 E C 1.791 178.477 176.600 0.143 0.000 0.989 160 E CA 1.828 58.160 56.400 -0.114 0.000 0.800 160 E CB -0.160 29.350 29.700 -0.317 0.000 0.746 160 E HN 0.516 nan 8.360 nan 0.000 0.452 161 S N 0.431 116.187 115.700 0.093 0.000 2.382 161 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 161 S C 2.126 176.801 174.600 0.126 0.000 1.027 161 S CA 0.954 59.234 58.200 0.132 0.000 0.991 161 S CB -0.495 62.764 63.200 0.098 0.000 0.823 161 S HN 0.431 nan 8.310 nan 0.000 0.469 162 G N 1.452 110.276 108.800 0.040 0.000 2.422 162 G HA2 0.016 3.975 3.960 -0.000 0.000 0.218 162 G HA3 0.016 3.975 3.960 -0.000 0.000 0.218 162 G C 1.518 176.381 174.900 -0.062 0.000 1.146 162 G CA 0.758 45.800 45.100 -0.097 0.000 0.769 162 G HN 0.614 nan 8.290 nan 0.000 0.547 163 A N 0.492 123.353 122.820 0.068 0.000 1.968 163 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 163 A C 2.346 180.065 177.584 0.226 0.000 1.169 163 A CA 0.886 53.021 52.037 0.163 0.000 0.638 163 A CB -0.251 18.973 19.000 0.372 0.000 0.812 163 A HN 0.363 nan 8.150 nan 0.000 0.446 164 I N 0.123 120.868 120.570 0.292 0.000 2.179 164 I HA -0.282 3.887 4.170 -0.000 0.000 0.242 164 I C 2.526 178.760 176.117 0.195 0.000 1.088 164 I CA 1.452 62.892 61.300 0.232 0.000 1.357 164 I CB -0.430 37.722 38.000 0.253 0.000 1.051 164 I HN 0.389 nan 8.210 nan 0.000 0.409 165 N N 0.908 119.731 118.700 0.206 0.000 2.061 165 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 165 N C 1.796 177.450 175.510 0.241 0.000 1.030 165 N CA 1.718 54.918 53.050 0.250 0.000 0.856 165 N CB -0.121 38.574 38.487 0.347 0.000 1.023 165 N HN 0.251 nan 8.380 nan 0.000 0.424 166 E N 0.601 120.941 120.200 0.235 0.000 2.058 166 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 166 E C 1.879 178.553 176.600 0.123 0.000 0.997 166 E CA 1.095 57.621 56.400 0.210 0.000 0.801 166 E CB -0.561 29.193 29.700 0.091 0.000 0.746 166 E HN 0.475 nan 8.360 nan 0.000 0.450 167 A N 1.381 124.266 122.820 0.110 0.000 1.902 167 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 167 A C 2.232 179.833 177.584 0.029 0.000 1.181 167 A CA 1.066 53.143 52.037 0.067 0.000 0.623 167 A CB -0.472 18.555 19.000 0.046 0.000 0.818 167 A HN 0.157 nan 8.150 nan 0.000 0.443 168 I N 0.116 120.735 120.570 0.081 0.000 2.163 168 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 168 I C 2.600 178.779 176.117 0.103 0.000 1.085 168 I CA 1.824 63.214 61.300 0.150 0.000 1.347 168 I CB -1.458 36.684 38.000 0.236 0.000 1.044 168 I HN 0.238 nan 8.210 nan 0.000 0.408 169 S N 0.597 116.218 115.700 -0.132 0.000 2.370 169 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 169 S C 1.586 176.099 174.600 -0.146 0.000 1.033 169 S CA 1.429 59.362 58.200 -0.444 0.000 1.011 169 S CB -0.213 62.092 63.200 -1.492 0.000 0.852 169 S HN 0.432 nan 8.310 nan 0.000 0.457 170 D N 1.138 121.571 120.400 0.055 0.000 2.123 170 D HA 0.035 4.675 4.640 -0.000 0.000 0.200 170 D C 1.858 178.177 176.300 0.031 0.000 0.976 170 D CA 0.641 54.751 54.000 0.183 0.000 0.831 170 D CB -0.341 40.566 40.800 0.178 0.000 0.974 170 D HN 0.330 nan 8.370 nan 0.000 0.469 171 I N 0.136 120.663 120.570 -0.073 0.000 2.099 171 I HA -0.298 3.872 4.170 -0.000 0.000 0.239 171 I C 2.089 177.990 176.117 -0.361 0.000 1.066 171 I CA 1.063 62.209 61.300 -0.257 0.000 1.324 171 I CB -0.243 37.457 38.000 -0.500 0.000 1.037 171 I HN -0.092 nan 8.210 nan 0.000 0.401 172 F N 0.700 120.620 119.950 -0.049 0.000 2.186 172 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 172 F C 2.506 178.203 175.800 -0.171 0.000 1.090 172 F CA 1.365 59.314 58.000 -0.085 0.000 1.307 172 F CB -1.273 37.748 39.000 0.035 0.000 1.019 172 F HN 0.022 nan 8.300 nan 0.000 0.489 173 G N -1.202 107.621 108.800 0.038 0.000 2.422 173 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 173 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 173 G C 1.757 176.597 174.900 -0.100 0.000 1.146 173 G CA 1.474 46.572 45.100 -0.002 0.000 0.769 173 G HN 0.290 nan 8.290 nan 0.000 0.547 174 T N 1.071 115.554 114.554 -0.118 0.000 2.857 174 T HA 0.057 4.407 4.350 -0.000 0.000 0.266 174 T C 2.430 177.031 174.700 -0.165 0.000 1.048 174 T CA 0.496 62.486 62.100 -0.183 0.000 1.139 174 T CB -0.140 68.598 68.868 -0.217 0.000 0.874 174 T HN 0.136 nan 8.240 nan 0.000 0.455 175 L N 0.770 121.859 121.223 -0.223 0.000 2.046 175 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 175 L C 2.602 179.298 176.870 -0.291 0.000 1.077 175 L CA 0.975 55.690 54.840 -0.209 0.000 0.747 175 L CB -0.660 41.273 42.059 -0.209 0.000 0.896 175 L HN 0.159 nan 8.230 nan 0.000 0.432 176 V N -0.080 119.529 119.914 -0.508 0.000 2.407 176 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 176 V C 2.470 178.483 176.094 -0.134 0.000 1.055 176 V CA 1.961 63.977 62.300 -0.474 0.000 1.049 176 V CB -0.487 31.061 31.823 -0.458 0.000 0.662 176 V HN 0.525 nan 8.190 nan 0.000 0.455 177 E N -0.316 119.783 120.200 -0.168 0.000 2.118 177 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 177 E C 2.066 178.551 176.600 -0.192 0.000 0.992 177 E CA 1.613 57.891 56.400 -0.203 0.000 0.804 177 E CB -0.172 29.355 29.700 -0.288 0.000 0.741 177 E HN 0.586 nan 8.360 nan 0.000 0.458 178 F N -0.470 119.377 119.950 -0.170 0.000 2.163 178 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 178 F C 2.216 178.011 175.800 -0.009 0.000 1.094 178 F CA 1.301 59.229 58.000 -0.119 0.000 1.290 178 F CB -0.586 38.319 39.000 -0.158 0.000 1.017 178 F HN 0.143 nan 8.300 nan 0.000 0.483 179 Y N 0.717 121.071 120.300 0.091 0.000 2.151 179 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 179 Y C 2.246 178.175 175.900 0.050 0.000 1.166 179 Y CA 1.568 59.718 58.100 0.083 0.000 1.163 179 Y CB -0.624 37.896 38.460 0.100 0.000 0.974 179 Y HN -0.019 nan 8.280 nan 0.000 0.511 180 A N -0.349 122.512 122.820 0.068 0.000 2.169 180 A HA -0.012 4.308 4.320 -0.000 0.000 0.212 180 A C 1.118 178.671 177.584 -0.053 0.000 1.153 180 A CA 0.849 52.868 52.037 -0.031 0.000 0.756 180 A CB -0.495 18.545 19.000 0.067 0.000 0.813 180 A HN 0.638 nan 8.150 nan 0.000 0.471 181 N N -0.987 117.681 118.700 -0.052 0.000 2.754 181 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 181 N C -0.399 175.059 175.510 -0.086 0.000 1.093 181 N CA 0.802 53.813 53.050 -0.065 0.000 0.699 181 N CB -1.313 37.147 38.487 -0.044 0.000 1.016 181 N HN 0.529 nan 8.380 nan 0.000 0.552 182 K N 1.344 121.673 120.400 -0.119 0.000 2.265 182 K HA 0.154 4.474 4.320 -0.000 0.000 0.242 182 K C -0.074 176.430 176.600 -0.161 0.000 1.137 182 K CA -0.290 55.934 56.287 -0.104 0.000 1.082 182 K CB -0.480 31.966 32.500 -0.089 0.000 1.731 182 K HN 0.280 nan 8.250 nan 0.000 0.392 183 N N 2.558 121.172 118.700 -0.143 0.000 2.686 183 N HA -0.149 4.591 4.740 -0.000 0.000 0.261 183 N C -2.568 172.781 175.510 -0.268 0.000 1.001 183 N CA 0.020 52.977 53.050 -0.154 0.000 0.764 183 N CB -0.375 38.050 38.487 -0.102 0.000 0.898 183 N HN 0.347 nan 8.380 nan 0.000 0.544 184 P HA 0.178 nan 4.420 nan 0.000 0.275 184 P C -0.443 176.405 177.300 -0.753 0.000 1.228 184 P CA 0.392 62.973 63.100 -0.864 0.000 0.786 184 P CB 0.772 31.487 31.700 -1.643 0.000 0.927 185 D N -0.425 119.542 120.400 -0.721 0.000 2.768 185 D HA 0.298 4.938 4.640 -0.000 0.000 0.327 185 D C -1.122 175.012 176.300 -0.277 0.000 1.302 185 D CA -0.636 53.188 54.000 -0.293 0.000 0.897 185 D CB -0.030 40.723 40.800 -0.078 0.000 1.420 185 D HN 0.221 nan 8.370 nan 0.000 0.494 186 W N 0.147 121.517 121.300 0.117 0.000 3.015 186 W HA 0.328 4.988 4.660 -0.000 0.000 0.429 186 W C -0.164 176.379 176.519 0.039 0.000 0.976 186 W CA -0.398 57.026 57.345 0.130 0.000 2.086 186 W CB 0.499 30.067 29.460 0.180 0.000 1.125 186 W HN 0.053 nan 8.180 nan 0.000 0.721 187 E N 0.741 121.017 120.200 0.127 0.000 2.222 187 E HA 0.420 4.770 4.350 -0.000 0.000 0.267 187 E C -0.248 176.361 176.600 0.014 0.000 0.963 187 E CA -0.831 55.618 56.400 0.081 0.000 0.837 187 E CB 2.405 32.144 29.700 0.065 0.000 1.183 187 E HN -0.185 nan 8.360 nan 0.000 0.403 188 I N 0.664 121.228 120.570 -0.010 0.000 2.382 188 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 188 I C 1.031 177.096 176.117 -0.087 0.000 1.002 188 I CA -0.151 61.124 61.300 -0.042 0.000 1.135 188 I CB 0.582 38.567 38.000 -0.025 0.000 1.288 188 I HN 0.824 nan 8.210 nan 0.000 0.448 189 G N 5.428 114.199 108.800 -0.049 0.000 2.143 189 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.249 189 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.249 189 G C 0.962 175.881 174.900 0.031 0.000 0.981 189 G CA 0.464 45.565 45.100 0.001 0.000 0.665 189 G HN 0.727 nan 8.290 nan 0.000 0.528 190 E N 0.866 121.067 120.200 0.001 0.000 2.160 190 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 190 E C 1.262 177.896 176.600 0.057 0.000 0.991 190 E CA 1.626 58.048 56.400 0.036 0.000 0.810 190 E CB -0.384 29.325 29.700 0.014 0.000 0.742 190 E HN 0.439 nan 8.360 nan 0.000 0.466 191 D N 0.838 121.262 120.400 0.040 0.000 2.317 191 D HA -0.048 4.592 4.640 -0.000 0.000 0.211 191 D C 1.829 178.180 176.300 0.085 0.000 0.966 191 D CA 1.403 55.429 54.000 0.043 0.000 0.876 191 D CB 0.509 41.318 40.800 0.014 0.000 0.927 191 D HN 0.349 nan 8.370 nan 0.000 0.519 192 V N -2.879 117.124 119.914 0.149 0.000 3.432 192 V HA 0.240 4.360 4.120 -0.000 0.000 0.298 192 V C 0.128 176.381 176.094 0.265 0.000 1.464 192 V CA -0.668 61.765 62.300 0.222 0.000 1.046 192 V CB -0.694 31.302 31.823 0.288 0.000 0.887 192 V HN -0.125 nan 8.190 nan 0.000 0.441 193 Y N 3.593 123.864 120.300 -0.049 0.000 2.308 193 Y HA 0.471 5.021 4.550 -0.000 0.000 0.329 193 Y C 1.226 176.971 175.900 -0.259 0.000 1.111 193 Y CA 0.152 58.039 58.100 -0.355 0.000 1.179 193 Y CB 0.823 39.073 38.460 -0.349 0.000 1.201 193 Y HN 0.603 nan 8.280 nan 0.000 0.483 194 T N 5.104 119.130 114.554 -0.880 0.000 3.110 194 T HA -0.140 4.210 4.350 -0.000 0.000 0.445 194 T C -1.929 172.593 174.700 -0.295 0.000 0.772 194 T CA 0.097 61.820 62.100 -0.629 0.000 2.271 194 T CB -1.264 67.133 68.868 -0.784 0.000 1.657 194 T HN 0.642 nan 8.240 nan 0.000 0.594 195 P HA -0.114 nan 4.420 nan 0.000 0.217 195 P C 1.912 179.166 177.300 -0.077 0.000 1.151 195 P CA 1.769 64.817 63.100 -0.086 0.000 0.849 195 P CB -0.559 31.115 31.700 -0.044 0.000 0.787 196 G N -0.797 107.946 108.800 -0.096 0.000 2.484 196 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 196 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 196 G C 0.709 175.568 174.900 -0.069 0.000 1.130 196 G CA 0.109 45.166 45.100 -0.071 0.000 0.784 196 G HN 0.268 nan 8.290 nan 0.000 0.543 197 I N 1.330 121.841 120.570 -0.098 0.000 2.330 197 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 197 I C -0.220 175.869 176.117 -0.048 0.000 1.001 197 I CA -0.425 60.831 61.300 -0.073 0.000 1.193 197 I CB 1.898 39.839 38.000 -0.098 0.000 1.345 197 I HN -0.161 nan 8.210 nan 0.000 0.461 198 S N 3.543 119.231 115.700 -0.020 0.000 2.610 198 S HA 0.547 5.017 4.470 -0.000 0.000 0.273 198 S C 1.040 175.652 174.600 0.021 0.000 1.274 198 S CA 0.559 58.758 58.200 -0.001 0.000 1.023 198 S CB 1.450 64.651 63.200 0.001 0.000 0.962 198 S HN 1.070 nan 8.310 nan 0.000 0.523 199 G N 2.082 110.903 108.800 0.034 0.000 2.199 199 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.254 199 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.254 199 G C -0.101 174.863 174.900 0.107 0.000 0.982 199 G CA 0.445 45.580 45.100 0.058 0.000 0.632 199 G HN 0.767 nan 8.290 nan 0.000 0.529 200 D N 0.194 120.667 120.400 0.121 0.000 2.564 200 D HA 0.804 5.444 4.640 -0.000 0.000 0.273 200 D C 0.509 176.901 176.300 0.153 0.000 1.192 200 D CA 0.163 54.288 54.000 0.210 0.000 1.080 200 D CB 1.120 42.051 40.800 0.218 0.000 1.160 200 D HN 1.218 nan 8.370 nan 0.000 0.607 201 S N -2.205 113.492 115.700 -0.005 0.000 2.643 201 S HA 0.213 4.683 4.470 -0.000 0.000 0.266 201 S C 0.130 174.213 174.600 -0.861 0.000 1.130 201 S CA -0.750 57.317 58.200 -0.223 0.000 0.817 201 S CB 0.601 63.734 63.200 -0.111 0.000 1.107 201 S HN 0.294 nan 8.310 nan 0.000 0.471 202 L N 0.959 121.639 121.223 -0.904 0.000 2.027 202 L HA 0.413 4.753 4.340 -0.000 0.000 0.206 202 L C 1.016 177.505 176.870 -0.635 0.000 1.074 202 L CA 1.725 55.987 54.840 -0.963 0.000 0.745 202 L CB -0.623 41.078 42.059 -0.597 0.000 0.898 202 L HN 0.746 nan 8.230 nan 0.000 0.433 203 R N -2.023 118.267 120.500 -0.351 0.000 2.808 203 R HA 0.494 4.833 4.340 -0.000 0.000 0.272 203 R C -1.140 175.219 176.300 0.098 0.000 0.995 203 R CA -0.523 55.547 56.100 -0.050 0.000 0.917 203 R CB 1.893 32.205 30.300 0.020 0.000 1.217 203 R HN -0.004 nan 8.270 nan 0.000 0.471 204 S N 1.118 116.963 115.700 0.242 0.000 2.532 204 S HA 0.329 4.799 4.470 -0.000 0.000 0.299 204 S C 0.513 175.160 174.600 0.079 0.000 1.105 204 S CA -0.641 57.665 58.200 0.177 0.000 1.018 204 S CB 1.294 64.594 63.200 0.167 0.000 1.021 204 S HN 0.665 nan 8.310 nan 0.000 0.483 205 M N 3.046 122.695 119.600 0.082 0.000 2.435 205 M HA 0.030 4.510 4.480 -0.000 0.000 0.265 205 M C 2.193 178.367 176.300 -0.211 0.000 1.104 205 M CA 0.776 56.102 55.300 0.045 0.000 1.140 205 M CB -0.251 32.497 32.600 0.246 0.000 1.372 205 M HN 0.792 nan 8.290 nan 0.000 0.456 206 S N -0.567 114.898 115.700 -0.391 0.000 2.406 206 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 206 S C 0.684 174.900 174.600 -0.640 0.000 1.020 206 S CA 0.993 58.527 58.200 -1.110 0.000 0.965 206 S CB -0.044 62.553 63.200 -1.004 0.000 0.798 206 S HN 0.404 nan 8.310 nan 0.000 0.488 207 D N 1.019 121.232 120.400 -0.311 0.000 2.586 207 D HA 0.397 5.036 4.640 -0.000 0.000 0.254 207 D C -2.484 173.751 176.300 -0.108 0.000 1.248 207 D CA -2.078 51.803 54.000 -0.199 0.000 0.843 207 D CB 1.362 42.053 40.800 -0.181 0.000 1.332 207 D HN -0.072 nan 8.370 nan 0.000 0.523 208 P HA -0.108 nan 4.420 nan 0.000 0.217 208 P C 1.199 178.511 177.300 0.021 0.000 1.148 208 P CA 1.062 64.177 63.100 0.024 0.000 0.828 208 P CB 0.250 31.981 31.700 0.053 0.000 0.783 209 A N -0.186 122.633 122.820 -0.002 0.000 2.121 209 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 209 A C 2.234 179.762 177.584 -0.093 0.000 1.154 209 A CA 1.218 53.254 52.037 -0.002 0.000 0.679 209 A CB -1.139 17.882 19.000 0.034 0.000 0.795 209 A HN 0.139 nan 8.150 nan 0.000 0.458 210 K N -1.315 118.955 120.400 -0.216 0.000 2.152 210 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 210 K C 0.164 176.376 176.600 -0.646 0.000 1.048 210 K CA 1.542 57.547 56.287 -0.468 0.000 0.933 210 K CB -0.196 31.922 32.500 -0.636 0.000 0.721 210 K HN 0.579 nan 8.250 nan 0.000 0.447 211 Y N -0.620 119.683 120.300 0.005 0.000 2.696 211 Y HA 0.297 4.847 4.550 -0.000 0.000 0.260 211 Y C 0.857 176.763 175.900 0.010 0.000 1.165 211 Y CA -0.200 57.903 58.100 0.004 0.000 1.189 211 Y CB 0.944 39.396 38.460 -0.013 0.000 1.180 211 Y HN 0.233 nan 8.280 nan 0.000 0.538 212 G N 0.123 108.968 108.800 0.075 0.000 2.147 212 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 212 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 212 G C -0.360 174.587 174.900 0.078 0.000 1.005 212 G CA 0.097 45.238 45.100 0.069 0.000 0.713 212 G HN 0.276 nan 8.290 nan 0.000 0.515 213 D N 0.888 121.344 120.400 0.094 0.000 2.193 213 D HA 0.485 5.125 4.640 -0.000 0.000 0.249 213 D C -2.032 174.336 176.300 0.114 0.000 1.034 213 D CA -1.339 52.722 54.000 0.102 0.000 0.902 213 D CB 1.631 42.500 40.800 0.115 0.000 1.182 213 D HN 0.098 nan 8.370 nan 0.000 0.436 214 P HA 0.084 nan 4.420 nan 0.000 0.269 214 P C -0.090 177.324 177.300 0.190 0.000 1.209 214 P CA -0.121 63.078 63.100 0.166 0.000 0.776 214 P CB 0.706 32.509 31.700 0.173 0.000 0.876 215 D N -0.589 119.968 120.400 0.263 0.000 2.535 215 D HA 0.096 4.736 4.640 -0.000 0.000 0.229 215 D C -0.070 176.533 176.300 0.505 0.000 1.238 215 D CA 0.038 54.234 54.000 0.326 0.000 0.824 215 D CB -0.270 40.742 40.800 0.354 0.000 1.045 215 D HN 0.390 nan 8.370 nan 0.000 0.500 216 H N -0.613 118.630 119.070 0.288 0.000 3.086 216 H HA 0.050 4.606 4.556 -0.000 0.000 0.353 216 H C -0.838 174.609 175.328 0.198 0.000 1.134 216 H CA -0.547 55.619 56.048 0.197 0.000 1.248 216 H CB 1.144 30.832 29.762 -0.123 0.000 1.878 216 H HN -0.174 nan 8.280 nan 0.000 0.527 217 Y N 3.265 123.420 120.300 -0.242 0.000 2.315 217 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 217 Y C 2.450 178.433 175.900 0.138 0.000 1.154 217 Y CA 2.381 60.498 58.100 0.028 0.000 1.229 217 Y CB 0.091 38.546 38.460 -0.008 0.000 0.980 217 Y HN 0.583 nan 8.280 nan 0.000 0.540 218 S N -0.831 115.098 115.700 0.382 0.000 2.474 218 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 218 S C 1.360 175.994 174.600 0.058 0.000 0.997 218 S CA 0.968 59.282 58.200 0.190 0.000 0.949 218 S CB -0.336 62.957 63.200 0.155 0.000 0.766 218 S HN 0.511 nan 8.310 nan 0.000 0.517 219 K N 1.498 121.954 120.400 0.093 0.000 2.440 219 K HA 0.177 4.497 4.320 -0.000 0.000 0.206 219 K C 0.285 176.914 176.600 0.049 0.000 1.025 219 K CA -0.398 55.931 56.287 0.071 0.000 1.135 219 K CB 0.402 32.977 32.500 0.124 0.000 0.856 219 K HN 0.559 nan 8.250 nan 0.000 0.502 220 R N 0.364 120.836 120.500 -0.048 0.000 2.694 220 R HA 0.040 4.380 4.340 -0.000 0.000 0.268 220 R C -0.611 175.689 176.300 0.000 0.000 1.061 220 R CA -0.434 55.636 56.100 -0.049 0.000 1.133 220 R CB 0.196 30.340 30.300 -0.260 0.000 1.020 220 R HN -0.043 nan 8.270 nan 0.000 0.475 221 Y N 2.004 122.270 120.300 -0.056 0.000 2.335 221 Y HA 0.095 4.645 4.550 -0.000 0.000 0.331 221 Y C 0.691 176.550 175.900 -0.069 0.000 1.094 221 Y CA 0.420 58.495 58.100 -0.041 0.000 1.253 221 Y CB 1.341 39.799 38.460 -0.003 0.000 1.203 221 Y HN 0.867 nan 8.280 nan 0.000 0.508 222 T N 1.382 115.484 114.554 -0.753 0.000 3.040 222 T HA 0.388 4.738 4.350 -0.000 0.000 0.266 222 T C 0.825 175.124 174.700 -0.668 0.000 1.005 222 T CA 0.164 61.923 62.100 -0.568 0.000 0.906 222 T CB -0.319 68.357 68.868 -0.320 0.000 1.082 222 T HN 0.733 nan 8.240 nan 0.000 0.531 223 G N 1.601 109.650 108.800 -1.251 0.000 2.504 223 G HA2 0.407 4.366 3.960 -0.000 0.000 0.257 223 G HA3 0.407 4.366 3.960 -0.000 0.000 0.257 223 G C 0.913 175.697 174.900 -0.194 0.000 1.451 223 G CA 0.393 45.122 45.100 -0.619 0.000 1.059 223 G HN 0.405 nan 8.290 nan 0.000 0.550 224 T N -3.078 111.530 114.554 0.090 0.000 3.003 224 T HA 0.239 4.589 4.350 -0.000 0.000 0.261 224 T C 0.882 175.696 174.700 0.190 0.000 1.003 224 T CA -0.101 62.072 62.100 0.121 0.000 0.917 224 T CB 0.324 69.225 68.868 0.055 0.000 1.084 224 T HN 0.276 nan 8.240 nan 0.000 0.522 225 Q N 1.951 121.920 119.800 0.281 0.000 2.524 225 Q HA 0.281 4.621 4.340 -0.000 0.000 0.246 225 Q C 0.334 176.414 176.000 0.134 0.000 1.063 225 Q CA 0.994 56.894 55.803 0.162 0.000 0.945 225 Q CB 0.038 28.828 28.738 0.087 0.000 1.292 225 Q HN 0.373 nan 8.270 nan 0.000 0.518 226 D N 1.257 121.705 120.400 0.081 0.000 2.708 226 D HA -0.279 4.361 4.640 -0.000 0.000 0.236 226 D C -1.013 175.339 176.300 0.086 0.000 1.146 226 D CA 1.309 55.365 54.000 0.094 0.000 0.662 226 D CB -1.573 39.264 40.800 0.063 0.000 1.059 226 D HN 0.881 nan 8.370 nan 0.000 0.428 227 N N -1.364 117.385 118.700 0.083 0.000 2.725 227 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 227 N C 0.794 176.325 175.510 0.035 0.000 1.103 227 N CA 1.610 54.688 53.050 0.046 0.000 0.707 227 N CB -1.122 37.361 38.487 -0.007 0.000 1.043 227 N HN 0.927 nan 8.380 nan 0.000 0.553 228 G N -1.776 107.091 108.800 0.112 0.000 2.142 228 G HA2 0.121 4.081 3.960 -0.000 0.000 0.225 228 G HA3 0.121 4.081 3.960 -0.000 0.000 0.225 228 G C 0.767 175.800 174.900 0.220 0.000 1.015 228 G CA 0.514 45.700 45.100 0.143 0.000 0.716 228 G HN 1.513 nan 8.290 nan 0.000 0.508 229 G N -2.052 106.874 108.800 0.210 0.000 2.204 229 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.244 229 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.244 229 G C 1.715 176.650 174.900 0.057 0.000 1.062 229 G CA 1.435 46.617 45.100 0.135 0.000 0.798 229 G HN 2.164 nan 8.290 nan 0.000 0.496 230 V N -3.281 116.604 119.914 -0.049 0.000 2.490 230 V HA -0.098 4.022 4.120 -0.000 0.000 0.250 230 V C 1.948 177.922 176.094 -0.200 0.000 1.061 230 V CA 2.572 64.748 62.300 -0.206 0.000 1.064 230 V CB -0.621 30.858 31.823 -0.572 0.000 0.670 230 V HN 0.526 nan 8.190 nan 0.000 0.461 231 H N -0.949 118.138 119.070 0.029 0.000 2.551 231 H HA 0.457 5.013 4.556 -0.000 0.000 0.271 231 H C 1.678 177.036 175.328 0.049 0.000 0.984 231 H CA 0.839 56.926 56.048 0.064 0.000 1.164 231 H CB 0.245 30.043 29.762 0.060 0.000 1.437 231 H HN 0.440 nan 8.280 nan 0.000 0.550 232 I N -0.332 120.309 120.570 0.118 0.000 2.900 232 I HA -0.085 4.085 4.170 -0.000 0.000 0.251 232 I C 1.408 177.609 176.117 0.139 0.000 1.102 232 I CA 0.202 61.554 61.300 0.087 0.000 1.457 232 I CB 0.108 38.096 38.000 -0.020 0.000 1.285 232 I HN 0.106 nan 8.210 nan 0.000 0.459 233 N N 1.187 119.992 118.700 0.176 0.000 2.520 233 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 233 N C 1.872 177.572 175.510 0.318 0.000 1.068 233 N CA 1.366 54.578 53.050 0.271 0.000 0.911 233 N CB -0.303 38.357 38.487 0.289 0.000 0.961 233 N HN 0.381 nan 8.380 nan 0.000 0.446 234 S N -0.445 115.384 115.700 0.214 0.000 2.419 234 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 234 S C 2.127 176.797 174.600 0.118 0.000 1.016 234 S CA 1.033 59.329 58.200 0.160 0.000 0.974 234 S CB -0.869 62.408 63.200 0.128 0.000 0.786 234 S HN 0.331 nan 8.310 nan 0.000 0.492 235 G N 1.952 110.832 108.800 0.133 0.000 2.462 235 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.220 235 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.220 235 G C 1.315 176.259 174.900 0.072 0.000 1.121 235 G CA 0.926 46.085 45.100 0.099 0.000 0.758 235 G HN 0.599 nan 8.290 nan 0.000 0.559 236 I N 0.703 121.340 120.570 0.113 0.000 2.202 236 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 236 I C 2.454 178.530 176.117 -0.069 0.000 1.091 236 I CA 0.591 61.943 61.300 0.086 0.000 1.368 236 I CB -0.150 38.000 38.000 0.249 0.000 1.058 236 I HN 0.061 nan 8.210 nan 0.000 0.410 237 I N 0.814 121.295 120.570 -0.148 0.000 2.252 237 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 237 I C 2.182 178.210 176.117 -0.150 0.000 1.102 237 I CA 1.403 62.585 61.300 -0.197 0.000 1.385 237 I CB -1.639 36.243 38.000 -0.196 0.000 1.064 237 I HN 0.295 nan 8.210 nan 0.000 0.414 238 N N 1.418 120.071 118.700 -0.078 0.000 2.104 238 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 238 N C 1.840 177.301 175.510 -0.082 0.000 1.024 238 N CA 1.275 54.290 53.050 -0.058 0.000 0.853 238 N CB -0.315 38.182 38.487 0.017 0.000 1.008 238 N HN 0.297 nan 8.380 nan 0.000 0.424 239 K N 1.131 121.472 120.400 -0.098 0.000 2.026 239 K HA 0.042 4.362 4.320 -0.000 0.000 0.208 239 K C 1.833 178.321 176.600 -0.187 0.000 1.048 239 K CA 1.359 57.559 56.287 -0.145 0.000 0.929 239 K CB -0.543 31.849 32.500 -0.180 0.000 0.713 239 K HN 0.105 nan 8.250 nan 0.000 0.439 240 A N 0.626 123.293 122.820 -0.256 0.000 1.908 240 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 240 A C 2.393 179.781 177.584 -0.327 0.000 1.181 240 A CA 2.213 54.017 52.037 -0.390 0.000 0.627 240 A CB -1.169 17.392 19.000 -0.732 0.000 0.818 240 A HN 0.465 nan 8.150 nan 0.000 0.445 241 A N -1.693 120.956 122.820 -0.285 0.000 1.930 241 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 241 A C 2.113 179.524 177.584 -0.288 0.000 1.175 241 A CA 1.624 53.484 52.037 -0.295 0.000 0.627 241 A CB -0.765 17.985 19.000 -0.417 0.000 0.815 241 A HN 0.770 nan 8.150 nan 0.000 0.443 242 Y N 0.543 120.598 120.300 -0.410 0.000 2.145 242 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 242 Y C 1.905 177.473 175.900 -0.554 0.000 1.145 242 Y CA 1.912 59.604 58.100 -0.680 0.000 1.148 242 Y CB -0.347 37.763 38.460 -0.583 0.000 0.981 242 Y HN 0.211 nan 8.280 nan 0.000 0.507 243 L N -0.408 120.565 121.223 -0.417 0.000 2.046 243 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 243 L C 2.467 179.126 176.870 -0.352 0.000 1.077 243 L CA 1.410 56.018 54.840 -0.386 0.000 0.747 243 L CB -0.552 41.388 42.059 -0.198 0.000 0.896 243 L HN 0.280 nan 8.230 nan 0.000 0.432 244 I N -0.979 119.429 120.570 -0.270 0.000 2.208 244 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 244 I C 2.836 178.829 176.117 -0.206 0.000 1.097 244 I CA 1.535 62.736 61.300 -0.165 0.000 1.363 244 I CB -0.285 37.693 38.000 -0.036 0.000 1.051 244 I HN 0.237 nan 8.210 nan 0.000 0.413 245 S N -0.070 115.445 115.700 -0.308 0.000 2.345 245 S HA -0.163 4.307 4.470 -0.000 0.000 0.220 245 S C 1.967 176.334 174.600 -0.388 0.000 1.031 245 S CA 1.228 59.245 58.200 -0.306 0.000 0.996 245 S CB 0.027 63.068 63.200 -0.266 0.000 0.882 245 S HN 0.370 nan 8.310 nan 0.000 0.445 246 Q N 0.107 119.511 119.800 -0.660 0.000 2.391 246 Q HA 0.330 4.669 4.340 -0.000 0.000 0.211 246 Q C 1.243 176.980 176.000 -0.438 0.000 0.908 246 Q CA 0.682 56.114 55.803 -0.617 0.000 0.920 246 Q CB 0.098 28.201 28.738 -1.058 0.000 1.056 246 Q HN 0.644 nan 8.270 nan 0.000 0.523 247 G N -0.194 108.351 108.800 -0.425 0.000 2.756 247 G HA2 0.198 4.158 3.960 -0.000 0.000 0.678 247 G HA3 0.198 4.158 3.960 -0.000 0.000 0.678 247 G C -0.014 174.764 174.900 -0.204 0.000 1.349 247 G CA -0.112 44.840 45.100 -0.246 0.000 0.847 247 G HN 0.715 nan 8.290 nan 0.000 0.548 248 G N -2.174 106.566 108.800 -0.099 0.000 2.369 248 G HA2 0.633 4.593 3.960 -0.000 0.000 0.307 248 G HA3 0.633 4.593 3.960 -0.000 0.000 0.307 248 G C -0.693 174.211 174.900 0.007 0.000 1.327 248 G CA 0.547 45.628 45.100 -0.032 0.000 0.963 248 G HN 1.786 nan 8.290 nan 0.000 0.590 249 T N 0.220 114.795 114.554 0.035 0.000 2.792 249 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 249 T C -1.000 173.769 174.700 0.115 0.000 0.990 249 T CA -0.202 61.934 62.100 0.060 0.000 0.960 249 T CB 1.349 70.235 68.868 0.029 0.000 0.939 249 T HN 0.861 nan 8.240 nan 0.000 0.439 250 H N 1.716 120.796 119.070 0.018 0.000 2.924 250 H HA 0.336 4.892 4.556 -0.000 0.000 0.333 250 H C -0.880 174.528 175.328 0.132 0.000 0.979 250 H CA -0.911 55.144 56.048 0.013 0.000 1.326 250 H CB 0.169 29.975 29.762 0.074 0.000 1.600 250 H HN 0.707 nan 8.280 nan 0.000 0.520 251 Y N 3.040 123.186 120.300 -0.257 0.000 3.305 251 Y HA -0.253 4.297 4.550 -0.000 0.000 0.212 251 Y C 1.663 177.519 175.900 -0.073 0.000 1.248 251 Y CA 1.530 59.506 58.100 -0.206 0.000 1.359 251 Y CB -1.564 36.735 38.460 -0.269 0.000 1.407 251 Y HN 1.128 nan 8.280 nan 0.000 0.572 252 G N -1.849 106.983 108.800 0.054 0.000 2.168 252 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.263 252 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.263 252 G C -0.077 174.863 174.900 0.067 0.000 0.977 252 G CA 0.095 45.226 45.100 0.051 0.000 0.659 252 G HN 0.659 nan 8.290 nan 0.000 0.533 253 V N 1.217 121.191 119.914 0.101 0.000 2.370 253 V HA 0.623 4.743 4.120 -0.000 0.000 0.279 253 V C 0.517 176.660 176.094 0.082 0.000 1.029 253 V CA -0.265 62.093 62.300 0.097 0.000 0.870 253 V CB 1.735 33.635 31.823 0.128 0.000 0.984 253 V HN 0.289 nan 8.190 nan 0.000 0.451 254 S N 3.848 119.578 115.700 0.051 0.000 2.480 254 S HA 0.666 5.136 4.470 -0.000 0.000 0.286 254 S C -0.328 174.282 174.600 0.016 0.000 1.180 254 S CA -0.485 57.733 58.200 0.030 0.000 1.075 254 S CB 1.538 64.748 63.200 0.016 0.000 0.996 254 S HN 0.489 nan 8.310 nan 0.000 0.487 255 V N 3.730 123.642 119.914 -0.004 0.000 2.540 255 V HA 0.410 4.530 4.120 -0.000 0.000 0.302 255 V C -0.279 175.781 176.094 -0.057 0.000 1.035 255 V CA -0.855 61.427 62.300 -0.030 0.000 0.873 255 V CB 1.810 33.603 31.823 -0.050 0.000 0.992 255 V HN 0.649 nan 8.190 nan 0.000 0.428 256 V N 3.438 123.319 119.914 -0.055 0.000 2.498 256 V HA 0.538 4.658 4.120 -0.000 0.000 0.279 256 V C 1.101 177.136 176.094 -0.098 0.000 1.048 256 V CA -0.101 62.157 62.300 -0.069 0.000 0.967 256 V CB 1.338 33.129 31.823 -0.054 0.000 0.988 256 V HN 1.007 nan 8.190 nan 0.000 0.473 257 G N 3.464 112.188 108.800 -0.125 0.000 2.483 257 G HA2 0.433 4.393 3.960 -0.000 0.000 0.248 257 G HA3 0.433 4.393 3.960 -0.000 0.000 0.248 257 G C 0.554 175.377 174.900 -0.128 0.000 1.248 257 G CA -0.311 44.692 45.100 -0.161 0.000 0.838 257 G HN 1.002 nan 8.290 nan 0.000 0.566 258 I N -0.570 119.923 120.570 -0.129 0.000 4.154 258 I HA 0.542 4.712 4.170 -0.000 0.000 0.334 258 I C 0.779 176.834 176.117 -0.104 0.000 1.371 258 I CA 0.066 61.295 61.300 -0.119 0.000 1.110 258 I CB -0.078 37.840 38.000 -0.137 0.000 1.085 258 I HN 0.940 nan 8.210 nan 0.000 0.398 259 G N 1.958 110.695 108.800 -0.105 0.000 2.699 259 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 259 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 259 G C 0.070 174.943 174.900 -0.046 0.000 1.301 259 G CA -0.170 44.882 45.100 -0.081 0.000 0.816 259 G HN 0.326 nan 8.290 nan 0.000 0.595 260 R N 0.047 120.520 120.500 -0.044 0.000 2.073 260 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 260 R C 2.253 178.569 176.300 0.027 0.000 1.134 260 R CA 2.156 58.242 56.100 -0.024 0.000 0.952 260 R CB -0.298 29.909 30.300 -0.155 0.000 0.850 260 R HN 0.643 nan 8.270 nan 0.000 0.433 261 D N 0.453 120.871 120.400 0.029 0.000 2.116 261 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 261 D C 1.682 178.061 176.300 0.131 0.000 0.998 261 D CA 1.449 55.495 54.000 0.077 0.000 0.836 261 D CB -0.100 40.731 40.800 0.053 0.000 0.951 261 D HN 0.266 nan 8.370 nan 0.000 0.449 262 K N 0.004 120.466 120.400 0.103 0.000 2.097 262 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 262 K C 2.133 178.864 176.600 0.218 0.000 1.050 262 K CA 0.229 56.611 56.287 0.159 0.000 0.938 262 K CB -0.241 32.256 32.500 -0.005 0.000 0.718 262 K HN 0.051 nan 8.250 nan 0.000 0.442 263 L N 1.537 122.854 121.223 0.157 0.000 1.978 263 L HA -0.176 4.164 4.340 -0.000 0.000 0.218 263 L C 2.227 179.283 176.870 0.309 0.000 1.075 263 L CA 2.390 57.356 54.840 0.210 0.000 0.767 263 L CB -1.158 40.950 42.059 0.082 0.000 0.890 263 L HN 0.225 nan 8.230 nan 0.000 0.434 264 G N -0.967 107.982 108.800 0.248 0.000 2.440 264 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 264 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 264 G C 1.686 176.950 174.900 0.607 0.000 1.154 264 G CA 1.010 46.359 45.100 0.415 0.000 0.767 264 G HN 0.447 nan 8.290 nan 0.000 0.552 265 K N -0.180 120.500 120.400 0.466 0.000 2.026 265 K HA 0.029 4.349 4.320 -0.000 0.000 0.208 265 K C 2.514 179.358 176.600 0.407 0.000 1.048 265 K CA 0.984 57.532 56.287 0.436 0.000 0.929 265 K CB -0.256 32.438 32.500 0.323 0.000 0.713 265 K HN 0.346 nan 8.250 nan 0.000 0.439 266 I N 0.141 120.942 120.570 0.384 0.000 2.179 266 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 266 I C 2.086 178.333 176.117 0.216 0.000 1.088 266 I CA 1.374 62.840 61.300 0.276 0.000 1.357 266 I CB -0.277 37.877 38.000 0.257 0.000 1.051 266 I HN 0.016 nan 8.210 nan 0.000 0.409 267 F N -0.230 119.883 119.950 0.273 0.000 2.134 267 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 267 F C 2.496 178.510 175.800 0.356 0.000 1.097 267 F CA 1.735 59.910 58.000 0.292 0.000 1.264 267 F CB -0.772 38.352 39.000 0.207 0.000 1.001 267 F HN 0.034 nan 8.300 nan 0.000 0.479 268 Y N 0.753 121.336 120.300 0.471 0.000 2.200 268 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 268 Y C 2.693 178.635 175.900 0.070 0.000 1.137 268 Y CA 1.771 59.964 58.100 0.154 0.000 1.163 268 Y CB -0.405 37.960 38.460 -0.159 0.000 0.988 268 Y HN -0.073 nan 8.280 nan 0.000 0.518 269 R N 0.115 120.716 120.500 0.169 0.000 2.075 269 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 269 R C 2.384 178.681 176.300 -0.006 0.000 1.126 269 R CA 1.230 57.360 56.100 0.050 0.000 0.963 269 R CB -0.548 29.833 30.300 0.135 0.000 0.858 269 R HN 0.399 nan 8.270 nan 0.000 0.435 270 A N 1.297 124.157 122.820 0.066 0.000 1.883 270 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 270 A C 2.058 179.651 177.584 0.015 0.000 1.186 270 A CA 1.533 53.622 52.037 0.087 0.000 0.624 270 A CB -0.756 18.198 19.000 -0.078 0.000 0.822 270 A HN 0.407 nan 8.150 nan 0.000 0.444 271 L N 0.358 121.564 121.223 -0.028 0.000 2.046 271 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 271 L C 2.618 179.377 176.870 -0.186 0.000 1.077 271 L CA 3.029 57.828 54.840 -0.068 0.000 0.747 271 L CB -0.773 41.242 42.059 -0.073 0.000 0.896 271 L HN 0.574 nan 8.230 nan 0.000 0.432 272 T N -4.653 109.699 114.554 -0.337 0.000 3.054 272 T HA 0.000 4.350 4.350 -0.000 0.000 0.259 272 T C 1.578 176.109 174.700 -0.282 0.000 1.092 272 T CA 0.576 62.459 62.100 -0.362 0.000 1.121 272 T CB -0.032 68.498 68.868 -0.563 0.000 0.912 272 T HN 0.433 nan 8.240 nan 0.000 0.489 273 Q N -0.998 118.602 119.800 -0.333 0.000 2.391 273 Q HA 0.231 4.571 4.340 -0.000 0.000 0.243 273 Q C 0.868 176.543 176.000 -0.542 0.000 0.874 273 Q CA 0.510 56.005 55.803 -0.514 0.000 0.950 273 Q CB 0.397 28.642 28.738 -0.822 0.000 1.103 273 Q HN 0.602 nan 8.270 nan 0.000 0.544 274 Y N 0.052 120.309 120.300 -0.072 0.000 2.589 274 Y HA 0.280 4.830 4.550 -0.000 0.000 0.271 274 Y C 1.042 176.912 175.900 -0.051 0.000 1.107 274 Y CA -0.338 57.725 58.100 -0.062 0.000 1.273 274 Y CB 0.653 39.069 38.460 -0.073 0.000 1.266 274 Y HN -0.118 nan 8.280 nan 0.000 0.504 275 L N 1.174 122.449 121.223 0.087 0.000 2.436 275 L HA 0.353 4.693 4.340 -0.000 0.000 0.265 275 L C 0.626 177.516 176.870 0.034 0.000 1.168 275 L CA -0.140 54.735 54.840 0.058 0.000 0.815 275 L CB 0.852 42.944 42.059 0.055 0.000 1.109 275 L HN 0.145 nan 8.230 nan 0.000 0.462 276 T N -2.106 112.472 114.554 0.039 0.000 2.864 276 T HA 0.416 4.766 4.350 -0.000 0.000 0.289 276 T C -2.300 172.422 174.700 0.038 0.000 1.082 276 T CA -1.835 60.282 62.100 0.029 0.000 1.009 276 T CB 1.946 70.830 68.868 0.026 0.000 1.234 276 T HN 0.200 nan 8.240 nan 0.000 0.526 277 P HA -0.044 nan 4.420 nan 0.000 0.218 277 P C 1.339 178.669 177.300 0.051 0.000 1.148 277 P CA 1.481 64.606 63.100 0.041 0.000 0.822 277 P CB -0.140 31.577 31.700 0.028 0.000 0.784 278 T N -5.695 108.885 114.554 0.042 0.000 3.145 278 T HA 0.218 4.568 4.350 -0.000 0.000 0.255 278 T C 0.641 175.370 174.700 0.049 0.000 1.039 278 T CA -0.342 61.783 62.100 0.042 0.000 0.928 278 T CB -0.754 68.130 68.868 0.028 0.000 1.029 278 T HN -0.185 nan 8.240 nan 0.000 0.554 279 S N 3.882 119.618 115.700 0.061 0.000 2.558 279 S HA 0.228 4.698 4.470 -0.000 0.000 0.293 279 S C 0.617 175.280 174.600 0.104 0.000 1.292 279 S CA -0.426 57.817 58.200 0.071 0.000 1.063 279 S CB 0.022 63.268 63.200 0.077 0.000 0.831 279 S HN 0.891 nan 8.310 nan 0.000 0.499 280 N N 1.165 119.926 118.700 0.101 0.000 2.671 280 N HA 0.402 5.142 4.740 -0.000 0.000 0.303 280 N C 0.380 176.060 175.510 0.283 0.000 1.277 280 N CA -0.870 52.271 53.050 0.152 0.000 0.933 280 N CB -0.194 38.331 38.487 0.063 0.000 1.190 280 N HN 0.272 nan 8.380 nan 0.000 0.600 281 F N -0.466 119.506 119.950 0.035 0.000 2.134 281 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 281 F C 2.700 178.439 175.800 -0.102 0.000 1.097 281 F CA 1.072 59.084 58.000 0.019 0.000 1.264 281 F CB -1.193 37.826 39.000 0.032 0.000 1.001 281 F HN 0.607 nan 8.300 nan 0.000 0.479 282 S N -0.546 115.202 115.700 0.079 0.000 2.383 282 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 282 S C 1.968 176.503 174.600 -0.108 0.000 1.030 282 S CA 1.436 59.591 58.200 -0.074 0.000 1.002 282 S CB -0.212 62.942 63.200 -0.077 0.000 0.829 282 S HN 0.489 nan 8.310 nan 0.000 0.467 283 Q N -0.109 119.664 119.800 -0.045 0.000 2.167 283 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 283 Q C 2.130 178.062 176.000 -0.112 0.000 0.970 283 Q CA 1.227 56.990 55.803 -0.067 0.000 0.855 283 Q CB -0.243 28.485 28.738 -0.015 0.000 0.911 283 Q HN 0.505 nan 8.270 nan 0.000 0.438 284 L N 0.916 122.087 121.223 -0.087 0.000 2.046 284 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 284 L C 2.279 178.904 176.870 -0.408 0.000 1.077 284 L CA 1.782 56.542 54.840 -0.134 0.000 0.747 284 L CB -0.369 41.687 42.059 -0.004 0.000 0.896 284 L HN 0.056 nan 8.230 nan 0.000 0.432 285 R N -0.462 119.653 120.500 -0.641 0.000 2.081 285 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 285 R C 2.101 178.053 176.300 -0.578 0.000 1.131 285 R CA 1.420 56.870 56.100 -1.083 0.000 0.960 285 R CB -0.382 29.337 30.300 -0.967 0.000 0.856 285 R HN 0.509 nan 8.270 nan 0.000 0.436 286 A N 0.619 123.214 122.820 -0.375 0.000 1.930 286 A HA -0.028 4.291 4.320 -0.000 0.000 0.217 286 A C 2.324 179.717 177.584 -0.318 0.000 1.175 286 A CA 1.445 53.307 52.037 -0.290 0.000 0.627 286 A CB -0.594 18.275 19.000 -0.218 0.000 0.815 286 A HN 0.537 nan 8.150 nan 0.000 0.443 287 A N -0.097 122.546 122.820 -0.295 0.000 1.898 287 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 287 A C 2.471 179.882 177.584 -0.288 0.000 1.181 287 A CA 1.960 53.824 52.037 -0.289 0.000 0.620 287 A CB -0.911 18.023 19.000 -0.109 0.000 0.819 287 A HN 0.997 nan 8.150 nan 0.000 0.442 288 A N -0.791 121.846 122.820 -0.306 0.000 1.929 288 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 288 A C 2.205 179.685 177.584 -0.173 0.000 1.176 288 A CA 1.570 53.439 52.037 -0.280 0.000 0.628 288 A CB -0.722 18.089 19.000 -0.314 0.000 0.816 288 A HN 0.331 nan 8.150 nan 0.000 0.444 289 V N -0.173 119.620 119.914 -0.202 0.000 2.358 289 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 289 V C 2.746 178.757 176.094 -0.137 0.000 1.047 289 V CA 2.331 64.553 62.300 -0.130 0.000 1.035 289 V CB -0.596 31.138 31.823 -0.148 0.000 0.658 289 V HN 0.731 nan 8.190 nan 0.000 0.452 290 Q N 0.430 120.082 119.800 -0.247 0.000 2.124 290 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 290 Q C 2.254 178.143 176.000 -0.185 0.000 0.977 290 Q CA 2.378 57.999 55.803 -0.303 0.000 0.850 290 Q CB -0.399 27.967 28.738 -0.620 0.000 0.901 290 Q HN 0.624 nan 8.270 nan 0.000 0.429 291 S N 0.210 115.837 115.700 -0.122 0.000 2.368 291 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 291 S C 1.984 176.617 174.600 0.055 0.000 1.030 291 S CA 0.995 59.242 58.200 0.079 0.000 0.999 291 S CB -0.671 62.600 63.200 0.118 0.000 0.844 291 S HN 0.607 nan 8.310 nan 0.000 0.459 292 A N 1.427 124.287 122.820 0.068 0.000 1.933 292 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 292 A C 2.324 179.993 177.584 0.141 0.000 1.175 292 A CA 2.011 54.163 52.037 0.192 0.000 0.628 292 A CB -1.354 17.763 19.000 0.196 0.000 0.814 292 A HN 0.463 nan 8.150 nan 0.000 0.444 293 T N 0.323 114.908 114.554 0.053 0.000 2.684 293 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 293 T C 1.554 176.255 174.700 0.002 0.000 1.036 293 T CA 1.691 63.807 62.100 0.026 0.000 1.148 293 T CB -0.478 68.379 68.868 -0.018 0.000 0.863 293 T HN 0.487 nan 8.240 nan 0.000 0.436 294 D N 0.964 121.360 120.400 -0.008 0.000 2.104 294 D HA -0.038 4.602 4.640 -0.000 0.000 0.194 294 D C 2.077 178.315 176.300 -0.105 0.000 0.994 294 D CA 0.916 54.907 54.000 -0.016 0.000 0.830 294 D CB -0.362 40.465 40.800 0.045 0.000 0.959 294 D HN 0.317 nan 8.370 nan 0.000 0.452 295 L N -1.344 119.748 121.223 -0.219 0.000 2.162 295 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 295 L C 1.286 177.734 176.870 -0.703 0.000 1.086 295 L CA 0.820 55.328 54.840 -0.554 0.000 0.778 295 L CB 0.021 41.500 42.059 -0.967 0.000 0.928 295 L HN 0.073 nan 8.230 nan 0.000 0.446 296 Y N -0.890 119.429 120.300 0.032 0.000 2.563 296 Y HA 0.473 5.023 4.550 -0.000 0.000 0.250 296 Y C 0.927 176.837 175.900 0.016 0.000 1.126 296 Y CA -0.175 57.939 58.100 0.024 0.000 1.231 296 Y CB 0.594 39.069 38.460 0.025 0.000 1.288 296 Y HN 0.050 nan 8.280 nan 0.000 0.537 297 G N 0.467 109.329 108.800 0.104 0.000 2.785 297 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 297 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 297 G C 0.670 175.611 174.900 0.068 0.000 1.155 297 G CA -0.148 44.995 45.100 0.070 0.000 0.760 297 G HN 0.389 nan 8.290 nan 0.000 0.624 298 S N -0.784 114.938 115.700 0.037 0.000 2.474 298 S HA -0.030 4.439 4.470 -0.000 0.000 0.235 298 S C 1.931 176.548 174.600 0.027 0.000 0.997 298 S CA 2.134 60.350 58.200 0.027 0.000 0.949 298 S CB -0.157 63.047 63.200 0.008 0.000 0.766 298 S HN 2.163 nan 8.310 nan 0.000 0.517 299 T N 0.208 114.780 114.554 0.031 0.000 3.176 299 T HA 0.337 4.686 4.350 -0.000 0.000 0.263 299 T C 0.539 175.256 174.700 0.028 0.000 1.021 299 T CA -0.068 62.046 62.100 0.023 0.000 0.905 299 T CB -0.302 68.576 68.868 0.017 0.000 1.057 299 T HN 0.460 nan 8.240 nan 0.000 0.558 300 S N 0.695 116.421 115.700 0.044 0.000 2.593 300 S HA 0.191 4.661 4.470 -0.000 0.000 0.269 300 S C 1.297 175.905 174.600 0.013 0.000 1.334 300 S CA -0.503 57.723 58.200 0.042 0.000 1.015 300 S CB 1.502 64.760 63.200 0.095 0.000 0.912 300 S HN 0.239 nan 8.310 nan 0.000 0.541 301 Q N 0.956 120.748 119.800 -0.014 0.000 2.170 301 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 301 Q C 1.566 177.538 176.000 -0.047 0.000 0.976 301 Q CA 2.054 57.837 55.803 -0.033 0.000 0.858 301 Q CB -0.530 28.175 28.738 -0.054 0.000 0.907 301 Q HN 0.876 nan 8.270 nan 0.000 0.433 302 E N -0.675 119.475 120.200 -0.084 0.000 2.038 302 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 302 E C 1.990 178.596 176.600 0.009 0.000 1.000 302 E CA 1.593 57.930 56.400 -0.104 0.000 0.803 302 E CB -0.491 29.036 29.700 -0.289 0.000 0.750 302 E HN 0.200 nan 8.360 nan 0.000 0.448 303 V N 0.985 120.929 119.914 0.050 0.000 2.332 303 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 303 V C 2.203 178.319 176.094 0.036 0.000 1.055 303 V CA 1.867 64.201 62.300 0.056 0.000 1.038 303 V CB -0.910 30.944 31.823 0.052 0.000 0.651 303 V HN 0.375 nan 8.190 nan 0.000 0.450 304 A N -0.435 122.397 122.820 0.021 0.000 1.883 304 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 304 A C 2.490 180.087 177.584 0.022 0.000 1.186 304 A CA 2.388 54.435 52.037 0.017 0.000 0.624 304 A CB -0.758 18.244 19.000 0.004 0.000 0.822 304 A HN 0.516 nan 8.150 nan 0.000 0.444 305 S N -0.474 115.231 115.700 0.008 0.000 2.368 305 S HA -0.119 4.350 4.470 -0.000 0.000 0.225 305 S C 1.892 176.514 174.600 0.036 0.000 1.030 305 S CA 1.343 59.543 58.200 0.001 0.000 0.999 305 S CB -0.481 62.699 63.200 -0.033 0.000 0.844 305 S HN 0.348 nan 8.310 nan 0.000 0.459 306 V N 1.952 121.911 119.914 0.076 0.000 2.287 306 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 306 V C 2.278 178.508 176.094 0.227 0.000 1.053 306 V CA 1.753 64.153 62.300 0.167 0.000 1.027 306 V CB -0.591 31.330 31.823 0.164 0.000 0.646 306 V HN 0.419 nan 8.190 nan 0.000 0.447 307 K N -0.582 119.896 120.400 0.131 0.000 2.026 307 K HA -0.198 4.121 4.320 -0.000 0.000 0.208 307 K C 2.377 179.054 176.600 0.130 0.000 1.048 307 K CA 1.430 57.790 56.287 0.122 0.000 0.929 307 K CB -0.275 32.259 32.500 0.057 0.000 0.713 307 K HN 0.375 nan 8.250 nan 0.000 0.439 308 Q N 0.095 119.944 119.800 0.083 0.000 2.096 308 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 308 Q C 2.204 178.241 176.000 0.062 0.000 0.982 308 Q CA 1.730 57.572 55.803 0.064 0.000 0.850 308 Q CB -0.333 28.426 28.738 0.035 0.000 0.901 308 Q HN 0.359 nan 8.270 nan 0.000 0.422 309 A N -0.038 122.799 122.820 0.030 0.000 1.873 309 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 309 A C 1.919 179.441 177.584 -0.103 0.000 1.186 309 A CA 1.141 53.136 52.037 -0.070 0.000 0.616 309 A CB -0.797 18.105 19.000 -0.162 0.000 0.823 309 A HN 0.273 nan 8.150 nan 0.000 0.442 310 F N 0.526 120.483 119.950 0.012 0.000 2.186 310 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 310 F C 2.061 177.859 175.800 -0.004 0.000 1.090 310 F CA 1.541 59.535 58.000 -0.009 0.000 1.307 310 F CB -0.275 38.705 39.000 -0.034 0.000 1.019 310 F HN 0.192 nan 8.300 nan 0.000 0.489 311 D N 0.117 120.623 120.400 0.177 0.000 2.123 311 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 311 D C 2.357 178.737 176.300 0.134 0.000 0.992 311 D CA 1.429 55.504 54.000 0.125 0.000 0.833 311 D CB -0.621 40.240 40.800 0.102 0.000 0.954 311 D HN 0.216 nan 8.370 nan 0.000 0.455 312 A N 0.458 123.366 122.820 0.146 0.000 1.978 312 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 312 A C 2.181 179.958 177.584 0.321 0.000 1.170 312 A CA 1.845 54.027 52.037 0.241 0.000 0.636 312 A CB -0.460 18.696 19.000 0.260 0.000 0.810 312 A HN 0.268 nan 8.150 nan 0.000 0.448 313 V N -4.314 115.680 119.914 0.133 0.000 3.596 313 V HA 0.558 4.678 4.120 -0.000 0.000 0.289 313 V C 1.186 177.025 176.094 -0.426 0.000 1.336 313 V CA 0.573 62.861 62.300 -0.019 0.000 1.137 313 V CB -0.785 31.040 31.823 0.003 0.000 0.966 313 V HN 1.507 nan 8.190 nan 0.000 0.428 314 G N 0.203 108.852 108.800 -0.251 0.000 2.137 314 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.237 314 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.237 314 G C -0.049 174.789 174.900 -0.104 0.000 1.002 314 G CA 0.083 45.048 45.100 -0.226 0.000 0.702 314 G HN 0.873 nan 8.290 nan 0.000 0.515 315 V N 1.306 121.198 119.914 -0.037 0.000 2.350 315 V HA 0.558 4.678 4.120 -0.000 0.000 0.276 315 V C 0.276 176.341 176.094 -0.049 0.000 1.028 315 V CA -0.637 61.613 62.300 -0.084 0.000 0.860 315 V CB 1.463 33.362 31.823 0.126 0.000 0.990 315 V HN 0.237 nan 8.190 nan 0.000 0.453 316 K N 0.000 120.322 120.400 -0.130 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 316 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543