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 1xsz_1_A DATA FIRST_RESID -1 DATA SEQUENCE GASHPEIEKA QREIIEAFNA KPKNGINKIK EICEQYKISP NEEIAEFFHQ DATA SEQUENCE QRKNLDLEAV GDYLSSPEAE NQQVLKAFTS QMNFNGQSFV EGLRTFLKTF DATA SEQUENCE KLPGEAQKID RLVQSFSGAY FQQNPDVVSN ADAAYLLAFQ TIMLNTDLHN DATA SEQUENCE PSIPEKNKMT VDGLKRNLRG GNNGGDFDAK FLEELYSEIK AKPFELNFVK DATA SEQUENCE TSPGYELTST TLNKDSTFKK LDSFLHSTDV NINTVFPGIG DNVKTTVDQP DATA SEQUENCE KSWLSFFTGY KGTITLTDNK TSAQATIQVY TPNIFSKWLF GEQPRVIIQP DATA SEQUENCE GQTKESIDLA AKAAADFSSP VKNFKATYDY EVGDLIKAYD NQKKLITIER DATA SEQUENCE NLALKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.870 174.900 -0.050 0.000 0.946 -1 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 0 A N -0.112 122.692 122.820 -0.028 0.000 2.604 0 A HA 0.808 5.128 4.320 -0.001 0.000 0.295 0 A C -0.281 177.310 177.584 0.011 0.000 1.067 0 A CA -0.172 51.853 52.037 -0.019 0.000 0.683 0 A CB 0.961 19.941 19.000 -0.034 0.000 1.281 0 A HN 0.590 nan 8.150 nan 0.000 0.407 1 S N 1.249 116.968 115.700 0.032 0.000 2.585 1 S HA 0.280 4.749 4.470 -0.001 0.000 0.273 1 S C 0.277 174.921 174.600 0.074 0.000 1.339 1 S CA -0.341 57.911 58.200 0.087 0.000 1.028 1 S CB 0.151 63.438 63.200 0.146 0.000 0.906 1 S HN 0.714 nan 8.310 nan 0.000 0.528 2 H N 2.613 121.683 119.070 0.001 0.000 2.871 2 H HA 0.061 4.616 4.556 -0.001 0.000 0.355 2 H C -1.908 173.386 175.328 -0.057 0.000 1.092 2 H CA -1.288 54.740 56.048 -0.033 0.000 1.420 2 H CB 0.637 30.371 29.762 -0.046 0.000 1.400 2 H HN 0.280 nan 8.280 nan 0.000 0.604 3 P HA -0.179 nan 4.420 nan 0.000 0.216 3 P C 1.183 178.500 177.300 0.028 0.000 1.154 3 P CA 1.401 64.454 63.100 -0.077 0.000 0.865 3 P CB 0.358 31.942 31.700 -0.194 0.000 0.789 4 E N -1.096 119.192 120.200 0.147 0.000 2.204 4 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 4 E C 1.958 178.501 176.600 -0.094 0.000 0.989 4 E CA 0.826 57.122 56.400 -0.173 0.000 0.824 4 E CB -0.517 28.744 29.700 -0.732 0.000 0.756 4 E HN 0.281 nan 8.360 nan 0.000 0.477 5 I N 0.610 121.180 120.570 0.000 0.000 2.333 5 I HA -0.155 4.015 4.170 -0.001 0.000 0.246 5 I C 2.370 178.537 176.117 0.084 0.000 1.106 5 I CA 0.808 62.111 61.300 0.005 0.000 1.411 5 I CB -0.811 37.214 38.000 0.042 0.000 1.082 5 I HN 0.066 nan 8.210 nan 0.000 0.420 6 E N 1.687 121.945 120.200 0.096 0.000 2.085 6 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 6 E C 2.116 178.753 176.600 0.061 0.000 0.994 6 E CA 1.540 57.995 56.400 0.091 0.000 0.801 6 E CB -0.028 29.697 29.700 0.042 0.000 0.743 6 E HN 0.298 nan 8.360 nan 0.000 0.453 7 K N -0.615 119.800 120.400 0.025 0.000 2.103 7 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 7 K C 1.485 178.099 176.600 0.024 0.000 1.048 7 K CA 1.239 57.533 56.287 0.012 0.000 0.930 7 K CB -0.062 32.430 32.500 -0.014 0.000 0.716 7 K HN 0.139 nan 8.250 nan 0.000 0.444 8 A N 1.616 124.450 122.820 0.024 0.000 2.507 8 A HA -0.003 4.316 4.320 -0.001 0.000 0.270 8 A C 1.717 179.338 177.584 0.062 0.000 1.318 8 A CA -0.332 51.720 52.037 0.025 0.000 0.924 8 A CB -0.271 18.724 19.000 -0.009 0.000 1.061 8 A HN 0.377 nan 8.150 nan 0.000 0.516 9 Q N 0.245 120.124 119.800 0.132 0.000 2.096 9 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 9 Q C 1.785 177.916 176.000 0.220 0.000 0.982 9 Q CA 1.624 57.590 55.803 0.272 0.000 0.850 9 Q CB -0.423 28.462 28.738 0.245 0.000 0.901 9 Q HN 0.626 nan 8.270 nan 0.000 0.422 10 R N 0.676 121.249 120.500 0.123 0.000 2.081 10 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 10 R C 2.344 178.699 176.300 0.092 0.000 1.131 10 R CA 1.635 57.794 56.100 0.098 0.000 0.960 10 R CB -0.203 30.134 30.300 0.062 0.000 0.856 10 R HN 0.513 nan 8.270 nan 0.000 0.436 11 E N 0.908 121.149 120.200 0.068 0.000 2.106 11 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 11 E C 1.898 178.529 176.600 0.053 0.000 0.984 11 E CA 0.913 57.342 56.400 0.049 0.000 0.806 11 E CB 0.045 29.761 29.700 0.026 0.000 0.750 11 E HN 0.293 nan 8.360 nan 0.000 0.458 12 I N 0.676 121.272 120.570 0.045 0.000 2.202 12 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 12 I C 2.379 178.588 176.117 0.154 0.000 1.091 12 I CA 0.839 62.137 61.300 -0.002 0.000 1.368 12 I CB -0.211 37.621 38.000 -0.279 0.000 1.058 12 I HN 0.177 nan 8.210 nan 0.000 0.410 13 I N 0.730 121.454 120.570 0.256 0.000 2.127 13 I HA -0.330 3.839 4.170 -0.001 0.000 0.241 13 I C 2.688 178.941 176.117 0.227 0.000 1.075 13 I CA 1.691 63.165 61.300 0.290 0.000 1.334 13 I CB -0.421 37.712 38.000 0.222 0.000 1.040 13 I HN 0.314 nan 8.210 nan 0.000 0.405 14 E N 1.247 121.536 120.200 0.149 0.000 2.058 14 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 14 E C 2.232 178.891 176.600 0.099 0.000 0.997 14 E CA 1.520 57.983 56.400 0.105 0.000 0.801 14 E CB -0.052 29.689 29.700 0.070 0.000 0.746 14 E HN 0.493 nan 8.360 nan 0.000 0.450 15 A N 0.499 123.379 122.820 0.099 0.000 1.898 15 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 15 A C 2.017 179.653 177.584 0.087 0.000 1.181 15 A CA 1.263 53.341 52.037 0.068 0.000 0.620 15 A CB -0.910 18.120 19.000 0.050 0.000 0.819 15 A HN 0.508 nan 8.150 nan 0.000 0.442 16 F N 1.571 121.542 119.950 0.034 0.000 2.075 16 F HA -0.219 4.307 4.527 -0.001 0.000 0.297 16 F C 2.046 177.877 175.800 0.052 0.000 1.113 16 F CA 2.167 60.201 58.000 0.057 0.000 1.218 16 F CB -0.224 38.850 39.000 0.122 0.000 0.984 16 F HN 0.214 nan 8.300 nan 0.000 0.472 17 N N 0.685 119.504 118.700 0.199 0.000 2.223 17 N HA -0.143 4.596 4.740 -0.001 0.000 0.185 17 N C 1.911 177.397 175.510 -0.039 0.000 1.016 17 N CA 1.377 54.476 53.050 0.081 0.000 0.863 17 N CB -0.786 37.787 38.487 0.144 0.000 0.983 17 N HN 0.445 nan 8.380 nan 0.000 0.429 18 A N 0.007 122.809 122.820 -0.030 0.000 1.897 18 A HA -0.009 4.311 4.320 -0.001 0.000 0.215 18 A C 1.101 178.623 177.584 -0.103 0.000 1.181 18 A CA 1.016 53.024 52.037 -0.049 0.000 0.620 18 A CB 0.059 19.044 19.000 -0.025 0.000 0.821 18 A HN 0.215 nan 8.150 nan 0.000 0.443 19 K N -1.087 119.221 120.400 -0.153 0.000 2.729 19 K HA 0.312 4.631 4.320 -0.001 0.000 0.269 19 K C -2.719 173.692 176.600 -0.315 0.000 1.065 19 K CA -1.546 54.613 56.287 -0.214 0.000 1.000 19 K CB 1.616 34.017 32.500 -0.166 0.000 1.283 19 K HN -0.134 nan 8.250 nan 0.000 0.491 20 P HA -0.305 nan 4.420 nan 0.000 0.219 20 P C 0.801 177.964 177.300 -0.228 0.000 1.158 20 P CA 1.461 64.128 63.100 -0.720 0.000 0.895 20 P CB 0.257 31.633 31.700 -0.541 0.000 0.792 21 K N -0.933 119.212 120.400 -0.423 0.000 2.103 21 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 21 K C 1.741 178.254 176.600 -0.145 0.000 1.048 21 K CA 1.598 57.609 56.287 -0.459 0.000 0.930 21 K CB -0.361 31.625 32.500 -0.857 0.000 0.716 21 K HN 0.050 nan 8.250 nan 0.000 0.444 22 N N 0.067 118.683 118.700 -0.141 0.000 2.216 22 N HA -0.086 4.654 4.740 -0.001 0.000 0.183 22 N C 1.773 177.285 175.510 0.002 0.000 1.017 22 N CA 1.298 54.310 53.050 -0.063 0.000 0.861 22 N CB -0.458 37.990 38.487 -0.066 0.000 0.986 22 N HN 0.380 nan 8.380 nan 0.000 0.428 23 G N 1.739 110.579 108.800 0.066 0.000 2.402 23 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.216 23 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.216 23 G C 1.492 176.453 174.900 0.102 0.000 1.162 23 G CA 0.215 45.414 45.100 0.165 0.000 0.777 23 G HN 0.138 nan 8.290 nan 0.000 0.539 24 I N 1.645 122.314 120.570 0.166 0.000 2.179 24 I HA -0.163 4.006 4.170 -0.001 0.000 0.242 24 I C 2.322 178.454 176.117 0.025 0.000 1.088 24 I CA 1.145 62.490 61.300 0.074 0.000 1.357 24 I CB -1.384 36.724 38.000 0.180 0.000 1.051 24 I HN 0.286 nan 8.210 nan 0.000 0.409 25 N N 0.669 119.394 118.700 0.041 0.000 2.166 25 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 25 N C 1.757 177.258 175.510 -0.016 0.000 1.019 25 N CA 0.989 54.049 53.050 0.016 0.000 0.856 25 N CB -0.005 38.486 38.487 0.006 0.000 0.993 25 N HN 0.401 nan 8.380 nan 0.000 0.426 26 K N 0.833 121.214 120.400 -0.031 0.000 2.057 26 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 26 K C 1.978 178.524 176.600 -0.090 0.000 1.049 26 K CA 0.906 57.162 56.287 -0.053 0.000 0.931 26 K CB -0.086 32.380 32.500 -0.057 0.000 0.714 26 K HN 0.197 nan 8.250 nan 0.000 0.440 27 I N 1.393 121.877 120.570 -0.144 0.000 2.179 27 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 27 I C 2.098 178.148 176.117 -0.112 0.000 1.088 27 I CA 1.424 62.606 61.300 -0.196 0.000 1.357 27 I CB -0.192 37.633 38.000 -0.293 0.000 1.051 27 I HN 0.130 nan 8.210 nan 0.000 0.409 28 K N 0.595 120.953 120.400 -0.069 0.000 2.097 28 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 28 K C 1.967 178.553 176.600 -0.023 0.000 1.049 28 K CA 1.355 57.622 56.287 -0.032 0.000 0.933 28 K CB -0.138 32.362 32.500 -0.001 0.000 0.717 28 K HN 0.397 nan 8.250 nan 0.000 0.442 29 E N 0.747 120.934 120.200 -0.022 0.000 2.072 29 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 29 E C 2.052 178.654 176.600 0.004 0.000 0.985 29 E CA 0.939 57.332 56.400 -0.011 0.000 0.801 29 E CB -0.082 29.612 29.700 -0.010 0.000 0.750 29 E HN 0.288 nan 8.360 nan 0.000 0.452 30 I N 0.725 121.298 120.570 0.004 0.000 2.252 30 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 30 I C 2.412 178.575 176.117 0.076 0.000 1.102 30 I CA 0.614 61.952 61.300 0.063 0.000 1.385 30 I CB -0.266 37.727 38.000 -0.012 0.000 1.064 30 I HN 0.233 nan 8.210 nan 0.000 0.414 31 C N 0.408 119.700 119.300 -0.013 0.000 2.425 31 C HA -0.142 4.318 4.460 -0.001 0.000 0.277 31 C C 2.825 177.812 174.990 -0.005 0.000 1.280 31 C CA 0.727 59.727 59.018 -0.030 0.000 1.744 31 C CB -0.913 26.801 27.740 -0.044 0.000 1.989 31 C HN 0.521 nan 8.230 nan 0.000 0.491 32 E N 1.026 121.221 120.200 -0.007 0.000 2.051 32 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 32 E C 2.171 178.742 176.600 -0.048 0.000 0.991 32 E CA 1.480 57.868 56.400 -0.020 0.000 0.799 32 E CB -0.523 29.165 29.700 -0.020 0.000 0.748 32 E HN 0.742 nan 8.360 nan 0.000 0.449 33 Q N -0.932 118.828 119.800 -0.066 0.000 2.135 33 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 33 Q C 0.942 176.713 176.000 -0.382 0.000 0.981 33 Q CA 1.526 57.196 55.803 -0.221 0.000 0.856 33 Q CB -0.064 28.519 28.738 -0.258 0.000 0.902 33 Q HN 0.338 nan 8.270 nan 0.000 0.425 34 Y N 0.262 120.507 120.300 -0.092 0.000 2.607 34 Y HA 0.222 4.772 4.550 -0.001 0.000 0.266 34 Y C -0.367 175.478 175.900 -0.091 0.000 1.178 34 Y CA -0.452 57.586 58.100 -0.103 0.000 1.226 34 Y CB 0.827 39.169 38.460 -0.196 0.000 1.144 34 Y HN -0.106 nan 8.280 nan 0.000 0.528 35 K N 0.599 121.008 120.400 0.016 0.000 3.419 35 K HA -0.196 4.123 4.320 -0.001 0.000 0.272 35 K C -0.818 175.794 176.600 0.021 0.000 0.973 35 K CA 0.689 56.984 56.287 0.014 0.000 0.749 35 K CB -2.182 30.330 32.500 0.020 0.000 1.403 35 K HN 0.497 nan 8.250 nan 0.000 0.456 36 I N 0.618 121.184 120.570 -0.007 0.000 2.493 36 I HA 0.118 4.287 4.170 -0.001 0.000 0.298 36 I C 0.806 176.924 176.117 0.001 0.000 0.998 36 I CA -0.975 60.316 61.300 -0.015 0.000 1.137 36 I CB 1.902 39.837 38.000 -0.108 0.000 1.310 36 I HN 0.224 nan 8.210 nan 0.000 0.445 37 S N 6.354 122.067 115.700 0.022 0.000 2.466 37 S HA 0.133 4.602 4.470 -0.001 0.000 0.286 37 S C -1.474 173.135 174.600 0.015 0.000 1.221 37 S CA -0.882 57.333 58.200 0.024 0.000 1.091 37 S CB 0.316 63.538 63.200 0.036 0.000 0.956 37 S HN 0.509 nan 8.310 nan 0.000 0.501 38 P HA -0.137 nan 4.420 nan 0.000 0.215 38 P C 0.898 178.198 177.300 -0.000 0.000 1.157 38 P CA 1.132 64.229 63.100 -0.005 0.000 0.863 38 P CB -0.013 31.689 31.700 0.003 0.000 0.787 39 N N 0.567 119.286 118.700 0.031 0.000 2.104 39 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 39 N C 1.732 177.274 175.510 0.053 0.000 1.024 39 N CA 1.385 54.468 53.050 0.054 0.000 0.853 39 N CB -0.721 37.816 38.487 0.082 0.000 1.008 39 N HN 0.302 nan 8.380 nan 0.000 0.424 40 E N 0.518 120.751 120.200 0.055 0.000 2.152 40 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 40 E C 1.756 178.384 176.600 0.046 0.000 0.983 40 E CA 0.639 57.080 56.400 0.068 0.000 0.818 40 E CB -0.035 29.704 29.700 0.065 0.000 0.758 40 E HN 0.306 nan 8.360 nan 0.000 0.467 41 E N 0.553 120.762 120.200 0.015 0.000 2.107 41 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 41 E C 1.715 178.278 176.600 -0.063 0.000 0.982 41 E CA 0.798 57.198 56.400 0.000 0.000 0.809 41 E CB -0.070 29.618 29.700 -0.020 0.000 0.756 41 E HN 0.252 nan 8.360 nan 0.000 0.459 42 I N 0.216 120.692 120.570 -0.156 0.000 2.179 42 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 42 I C 2.338 178.128 176.117 -0.545 0.000 1.088 42 I CA 1.079 62.132 61.300 -0.411 0.000 1.357 42 I CB -0.406 37.340 38.000 -0.423 0.000 1.051 42 I HN 0.161 nan 8.210 nan 0.000 0.409 43 A N 0.426 123.131 122.820 -0.192 0.000 1.908 43 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 43 A C 2.215 179.899 177.584 0.166 0.000 1.181 43 A CA 2.133 54.224 52.037 0.091 0.000 0.627 43 A CB -0.572 18.596 19.000 0.280 0.000 0.818 43 A HN 0.413 nan 8.150 nan 0.000 0.445 44 E N -0.943 119.332 120.200 0.125 0.000 2.110 44 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 44 E C 1.581 178.265 176.600 0.140 0.000 0.988 44 E CA 1.178 57.674 56.400 0.159 0.000 0.804 44 E CB -0.464 29.299 29.700 0.106 0.000 0.745 44 E HN 0.546 nan 8.360 nan 0.000 0.458 45 F N -0.284 119.618 119.950 -0.080 0.000 2.146 45 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 45 F C 1.775 177.593 175.800 0.029 0.000 1.096 45 F CA 1.386 59.334 58.000 -0.086 0.000 1.275 45 F CB -0.332 38.543 39.000 -0.210 0.000 1.008 45 F HN 0.073 nan 8.300 nan 0.000 0.480 46 F N -0.778 119.202 119.950 0.050 0.000 2.126 46 F HA -0.288 4.238 4.527 -0.001 0.000 0.299 46 F C 2.521 178.303 175.800 -0.030 0.000 1.096 46 F CA 1.460 59.429 58.000 -0.052 0.000 1.255 46 F CB -0.742 38.253 39.000 -0.010 0.000 0.997 46 F HN 0.077 nan 8.300 nan 0.000 0.479 47 H N -0.723 118.503 119.070 0.259 0.000 2.299 47 H HA -0.146 4.409 4.556 -0.001 0.000 0.302 47 H C 2.315 177.601 175.328 -0.071 0.000 1.078 47 H CA 1.107 57.176 56.048 0.035 0.000 1.323 47 H CB -0.029 29.673 29.762 -0.100 0.000 1.381 47 H HN 0.081 nan 8.280 nan 0.000 0.498 48 Q N 0.284 120.093 119.800 0.015 0.000 2.084 48 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 48 Q C 1.110 176.982 176.000 -0.213 0.000 0.978 48 Q CA 1.177 56.910 55.803 -0.118 0.000 0.844 48 Q CB 0.127 28.768 28.738 -0.162 0.000 0.898 48 Q HN 0.581 nan 8.270 nan 0.000 0.426 49 Q N 0.209 119.801 119.800 -0.346 0.000 2.201 49 Q HA 0.084 4.424 4.340 -0.001 0.000 0.236 49 Q C 1.456 177.342 176.000 -0.190 0.000 0.857 49 Q CA -0.103 55.484 55.803 -0.359 0.000 1.025 49 Q CB 0.355 28.663 28.738 -0.716 0.000 1.124 49 Q HN 0.462 nan 8.270 nan 0.000 0.473 50 R N 0.158 120.593 120.500 -0.109 0.000 2.170 50 R HA -0.112 4.227 4.340 -0.001 0.000 0.242 50 R C 1.174 177.436 176.300 -0.063 0.000 1.145 50 R CA 1.237 57.297 56.100 -0.068 0.000 0.984 50 R CB -0.190 30.091 30.300 -0.031 0.000 0.869 50 R HN 0.013 nan 8.270 nan 0.000 0.455 51 K N 0.187 120.548 120.400 -0.065 0.000 2.459 51 K HA 0.052 4.371 4.320 -0.001 0.000 0.193 51 K C 0.533 177.112 176.600 -0.036 0.000 1.030 51 K CA 1.066 57.325 56.287 -0.047 0.000 1.026 51 K CB 0.163 32.635 32.500 -0.046 0.000 0.809 51 K HN 0.438 nan 8.250 nan 0.000 0.504 52 N N -0.312 118.361 118.700 -0.045 0.000 2.181 52 N HA 0.141 4.880 4.740 -0.001 0.000 0.207 52 N C -0.445 175.079 175.510 0.023 0.000 1.182 52 N CA -0.184 52.857 53.050 -0.015 0.000 0.893 52 N CB 0.692 39.162 38.487 -0.028 0.000 1.032 52 N HN -0.087 nan 8.380 nan 0.000 0.513 53 L N 0.375 121.603 121.223 0.009 0.000 2.352 53 L HA 0.305 4.644 4.340 -0.001 0.000 0.269 53 L C -0.145 176.785 176.870 0.099 0.000 1.034 53 L CA -0.994 53.890 54.840 0.073 0.000 0.806 53 L CB 0.975 43.008 42.059 -0.044 0.000 1.244 53 L HN 0.011 nan 8.230 nan 0.000 0.447 54 D N 1.651 122.180 120.400 0.215 0.000 2.348 54 D HA 0.076 4.715 4.640 -0.001 0.000 0.259 54 D C 0.839 177.216 176.300 0.128 0.000 1.296 54 D CA 0.225 54.317 54.000 0.154 0.000 0.931 54 D CB 0.800 41.694 40.800 0.155 0.000 1.067 54 D HN 0.390 nan 8.370 nan 0.000 0.503 55 L N 2.992 124.237 121.223 0.037 0.000 2.275 55 L HA -0.079 4.260 4.340 -0.001 0.000 0.215 55 L C 2.095 178.964 176.870 -0.000 0.000 1.119 55 L CA 0.643 55.473 54.840 -0.017 0.000 0.790 55 L CB -0.133 41.903 42.059 -0.038 0.000 0.919 55 L HN 0.450 nan 8.230 nan 0.000 0.443 56 E N 0.573 120.788 120.200 0.025 0.000 2.072 56 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 56 E C 2.346 178.968 176.600 0.037 0.000 0.985 56 E CA 1.185 57.601 56.400 0.026 0.000 0.801 56 E CB -0.088 29.627 29.700 0.024 0.000 0.750 56 E HN 0.498 nan 8.360 nan 0.000 0.452 57 A N 1.164 124.022 122.820 0.063 0.000 1.930 57 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 57 A C 2.510 180.187 177.584 0.155 0.000 1.175 57 A CA 0.904 52.996 52.037 0.091 0.000 0.627 57 A CB -0.529 18.480 19.000 0.015 0.000 0.815 57 A HN 0.089 nan 8.150 nan 0.000 0.443 58 V N -0.105 119.844 119.914 0.059 0.000 2.295 58 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 58 V C 2.825 178.779 176.094 -0.232 0.000 1.049 58 V CA 2.008 64.101 62.300 -0.344 0.000 1.024 58 V CB -1.373 30.063 31.823 -0.644 0.000 0.648 58 V HN 0.597 nan 8.190 nan 0.000 0.447 59 G N -0.740 108.008 108.800 -0.085 0.000 2.422 59 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.218 59 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.218 59 G C 1.301 176.186 174.900 -0.025 0.000 1.146 59 G CA 1.175 46.271 45.100 -0.008 0.000 0.769 59 G HN 0.564 nan 8.290 nan 0.000 0.547 60 D N -1.266 119.141 120.400 0.012 0.000 2.117 60 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 60 D C 1.960 178.264 176.300 0.006 0.000 0.982 60 D CA 0.627 54.635 54.000 0.013 0.000 0.828 60 D CB -0.177 40.646 40.800 0.040 0.000 0.967 60 D HN 0.342 nan 8.370 nan 0.000 0.464 61 Y N 0.712 120.983 120.300 -0.049 0.000 2.114 61 Y HA -0.123 4.427 4.550 -0.001 0.000 0.284 61 Y C 1.919 177.798 175.900 -0.035 0.000 1.143 61 Y CA 1.471 59.540 58.100 -0.052 0.000 1.135 61 Y CB -0.258 38.266 38.460 0.106 0.000 0.980 61 Y HN -0.014 nan 8.280 nan 0.000 0.499 62 L N -0.182 121.116 121.223 0.125 0.000 2.127 62 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 62 L C 2.299 179.143 176.870 -0.043 0.000 1.089 62 L CA 1.710 56.586 54.840 0.060 0.000 0.757 62 L CB -0.662 41.387 42.059 -0.016 0.000 0.899 62 L HN 0.382 nan 8.230 nan 0.000 0.434 63 S N -2.639 113.011 115.700 -0.083 0.000 2.605 63 S HA 0.130 4.599 4.470 -0.001 0.000 0.217 63 S C 0.807 175.353 174.600 -0.090 0.000 0.958 63 S CA -0.579 57.573 58.200 -0.079 0.000 0.919 63 S CB 0.040 63.186 63.200 -0.090 0.000 0.780 63 S HN 0.148 nan 8.310 nan 0.000 0.507 64 S N 3.943 119.550 115.700 -0.156 0.000 2.603 64 S HA 0.292 4.761 4.470 -0.001 0.000 0.268 64 S C -1.340 173.177 174.600 -0.139 0.000 1.317 64 S CA -1.037 57.059 58.200 -0.173 0.000 1.012 64 S CB 1.055 64.077 63.200 -0.296 0.000 0.926 64 S HN 0.337 nan 8.310 nan 0.000 0.539 65 P HA 0.051 nan 4.420 nan 0.000 0.231 65 P C -0.224 177.034 177.300 -0.070 0.000 1.168 65 P CA 0.459 63.521 63.100 -0.064 0.000 0.779 65 P CB 0.127 31.806 31.700 -0.034 0.000 0.844 66 E N 0.242 120.376 120.200 -0.109 0.000 2.437 66 E HA 0.152 4.502 4.350 -0.001 0.000 0.263 66 E C 1.622 178.177 176.600 -0.075 0.000 1.030 66 E CA 0.337 56.681 56.400 -0.092 0.000 0.934 66 E CB -0.000 29.623 29.700 -0.128 0.000 0.943 66 E HN 0.016 nan 8.360 nan 0.000 0.444 67 A N 3.166 125.966 122.820 -0.034 0.000 1.892 67 A HA -0.336 3.984 4.320 -0.001 0.000 0.218 67 A C 2.037 179.618 177.584 -0.005 0.000 1.188 67 A CA 2.183 54.214 52.037 -0.010 0.000 0.631 67 A CB -0.578 18.426 19.000 0.007 0.000 0.822 67 A HN 0.822 nan 8.150 nan 0.000 0.447 68 E N -0.074 120.122 120.200 -0.006 0.000 2.038 68 E HA -0.283 4.066 4.350 -0.001 0.000 0.195 68 E C 1.814 178.421 176.600 0.011 0.000 1.000 68 E CA 1.713 58.130 56.400 0.029 0.000 0.803 68 E CB -0.256 29.481 29.700 0.062 0.000 0.750 68 E HN 0.673 nan 8.360 nan 0.000 0.448 69 N N 0.586 119.198 118.700 -0.148 0.000 2.104 69 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 69 N C 1.842 177.310 175.510 -0.071 0.000 1.024 69 N CA 1.648 54.517 53.050 -0.301 0.000 0.853 69 N CB -0.200 37.940 38.487 -0.578 0.000 1.008 69 N HN 0.293 nan 8.380 nan 0.000 0.424 70 Q N 0.276 120.053 119.800 -0.038 0.000 2.167 70 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 70 Q C 1.828 177.878 176.000 0.083 0.000 0.970 70 Q CA 1.011 56.831 55.803 0.028 0.000 0.855 70 Q CB -0.144 28.605 28.738 0.018 0.000 0.911 70 Q HN 0.591 nan 8.270 nan 0.000 0.438 71 Q N -0.081 119.766 119.800 0.080 0.000 2.119 71 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 71 Q C 2.239 178.329 176.000 0.151 0.000 0.972 71 Q CA 1.176 57.042 55.803 0.105 0.000 0.847 71 Q CB 0.088 28.878 28.738 0.086 0.000 0.903 71 Q HN 0.187 nan 8.270 nan 0.000 0.433 72 V N 1.091 121.112 119.914 0.178 0.000 2.358 72 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 72 V C 2.147 178.426 176.094 0.309 0.000 1.047 72 V CA 1.325 63.771 62.300 0.245 0.000 1.035 72 V CB -0.472 31.564 31.823 0.355 0.000 0.658 72 V HN 0.316 nan 8.190 nan 0.000 0.452 73 L N 0.494 121.883 121.223 0.278 0.000 2.046 73 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 73 L C 2.382 179.485 176.870 0.388 0.000 1.077 73 L CA 2.146 57.188 54.840 0.336 0.000 0.747 73 L CB -0.819 41.385 42.059 0.241 0.000 0.896 73 L HN 0.241 nan 8.230 nan 0.000 0.432 74 K N -0.787 119.780 120.400 0.277 0.000 2.063 74 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 74 K C 1.984 178.745 176.600 0.269 0.000 1.048 74 K CA 1.385 57.822 56.287 0.251 0.000 0.928 74 K CB -0.227 32.377 32.500 0.172 0.000 0.713 74 K HN 0.480 nan 8.250 nan 0.000 0.442 75 A N 0.503 123.478 122.820 0.259 0.000 1.898 75 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 75 A C 1.980 179.753 177.584 0.315 0.000 1.181 75 A CA 1.175 53.353 52.037 0.235 0.000 0.620 75 A CB -0.769 18.347 19.000 0.193 0.000 0.819 75 A HN 0.494 nan 8.150 nan 0.000 0.442 76 F N 1.380 121.480 119.950 0.250 0.000 2.095 76 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 76 F C 2.450 178.511 175.800 0.436 0.000 1.104 76 F CA 2.398 60.583 58.000 0.309 0.000 1.232 76 F CB -0.421 38.732 39.000 0.254 0.000 0.987 76 F HN 0.209 nan 8.300 nan 0.000 0.475 77 T N -0.896 114.016 114.554 0.598 0.000 2.904 77 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 77 T C 2.097 177.004 174.700 0.345 0.000 1.059 77 T CA 1.413 63.858 62.100 0.575 0.000 1.137 77 T CB -0.339 68.945 68.868 0.693 0.000 0.879 77 T HN 0.212 nan 8.240 nan 0.000 0.467 78 S N 1.681 117.536 115.700 0.258 0.000 2.423 78 S HA -0.079 4.390 4.470 -0.001 0.000 0.231 78 S C 1.953 176.581 174.600 0.047 0.000 1.014 78 S CA 0.772 59.063 58.200 0.151 0.000 0.965 78 S CB -0.246 63.033 63.200 0.131 0.000 0.785 78 S HN 0.572 nan 8.310 nan 0.000 0.495 79 Q N 0.078 119.890 119.800 0.021 0.000 2.482 79 Q HA 0.196 4.535 4.340 -0.001 0.000 0.209 79 Q C 0.041 175.858 176.000 -0.305 0.000 0.961 79 Q CA 0.355 56.087 55.803 -0.118 0.000 0.945 79 Q CB -0.071 28.615 28.738 -0.087 0.000 1.012 79 Q HN 0.539 nan 8.270 nan 0.000 0.515 80 M N 0.577 120.001 119.600 -0.294 0.000 2.277 80 M HA 0.151 4.631 4.480 -0.001 0.000 0.350 80 M C -0.189 175.769 176.300 -0.571 0.000 1.180 80 M CA -0.167 54.832 55.300 -0.502 0.000 1.103 80 M CB 1.133 33.409 32.600 -0.540 0.000 1.577 80 M HN -0.023 nan 8.290 nan 0.000 0.459 81 N N 1.622 119.997 118.700 -0.542 0.000 2.485 81 N HA 0.264 5.004 4.740 -0.001 0.000 0.243 81 N C -0.708 174.582 175.510 -0.366 0.000 0.987 81 N CA -0.254 52.581 53.050 -0.360 0.000 0.940 81 N CB 0.618 38.983 38.487 -0.203 0.000 1.122 81 N HN 0.514 nan 8.380 nan 0.000 0.509 82 F N 1.032 121.021 119.950 0.066 0.000 2.749 82 F HA 0.170 4.696 4.527 -0.001 0.000 0.300 82 F C 1.322 177.175 175.800 0.088 0.000 1.103 82 F CA -0.512 57.562 58.000 0.123 0.000 1.342 82 F CB -0.299 38.812 39.000 0.185 0.000 1.098 82 F HN 0.472 nan 8.300 nan 0.000 0.586 83 N N 0.914 119.704 118.700 0.150 0.000 2.452 83 N HA 0.199 4.938 4.740 -0.001 0.000 0.266 83 N C 1.135 176.700 175.510 0.092 0.000 1.209 83 N CA 1.522 54.627 53.050 0.091 0.000 0.929 83 N CB 0.846 39.349 38.487 0.027 0.000 1.063 83 N HN 0.497 nan 8.380 nan 0.000 0.472 84 G N 2.856 111.721 108.800 0.109 0.000 2.307 84 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.210 84 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.210 84 G C -0.108 174.876 174.900 0.140 0.000 1.005 84 G CA -0.353 44.807 45.100 0.101 0.000 0.634 84 G HN 0.609 nan 8.290 nan 0.000 0.496 85 Q N 1.258 121.178 119.800 0.200 0.000 2.227 85 Q HA 0.595 4.934 4.340 -0.001 0.000 0.245 85 Q C 0.784 176.956 176.000 0.287 0.000 0.926 85 Q CA 0.090 56.032 55.803 0.232 0.000 0.895 85 Q CB 1.617 30.524 28.738 0.283 0.000 1.230 85 Q HN 0.597 nan 8.270 nan 0.000 0.450 86 S N 0.377 116.229 115.700 0.253 0.000 2.617 86 S HA 0.073 4.542 4.470 -0.001 0.000 0.259 86 S C 0.665 175.475 174.600 0.349 0.000 1.301 86 S CA -0.531 57.851 58.200 0.303 0.000 0.984 86 S CB 0.299 63.631 63.200 0.220 0.000 0.954 86 S HN 0.674 nan 8.310 nan 0.000 0.572 87 F N 1.044 121.132 119.950 0.230 0.000 2.102 87 F HA -0.068 4.458 4.527 -0.001 0.000 0.298 87 F C 2.096 177.899 175.800 0.005 0.000 1.105 87 F CA 1.831 59.824 58.000 -0.011 0.000 1.239 87 F CB -0.722 38.256 39.000 -0.037 0.000 0.991 87 F HN 0.370 nan 8.300 nan 0.000 0.474 88 V N 0.204 120.172 119.914 0.089 0.000 2.343 88 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 88 V C 2.308 178.428 176.094 0.043 0.000 1.051 88 V CA 2.133 64.447 62.300 0.022 0.000 1.036 88 V CB -0.718 31.130 31.823 0.041 0.000 0.654 88 V HN 0.322 nan 8.190 nan 0.000 0.451 89 E N 0.939 121.188 120.200 0.082 0.000 2.106 89 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 89 E C 2.206 178.884 176.600 0.130 0.000 0.984 89 E CA 1.469 57.939 56.400 0.116 0.000 0.806 89 E CB -0.729 29.051 29.700 0.133 0.000 0.750 89 E HN 0.468 nan 8.360 nan 0.000 0.458 90 G N 0.660 109.542 108.800 0.137 0.000 2.421 90 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 90 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 90 G C 1.475 176.339 174.900 -0.059 0.000 1.171 90 G CA 0.894 46.149 45.100 0.258 0.000 0.775 90 G HN 0.352 nan 8.290 nan 0.000 0.543 91 L N 0.676 121.557 121.223 -0.569 0.000 2.083 91 L HA 0.103 4.442 4.340 -0.001 0.000 0.209 91 L C 2.688 179.243 176.870 -0.525 0.000 1.083 91 L CA 2.005 56.158 54.840 -1.146 0.000 0.752 91 L CB -0.636 40.717 42.059 -1.177 0.000 0.899 91 L HN 0.256 nan 8.230 nan 0.000 0.433 92 R N -1.355 119.071 120.500 -0.123 0.000 2.073 92 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 92 R C 2.035 178.354 176.300 0.030 0.000 1.134 92 R CA 1.986 58.114 56.100 0.046 0.000 0.952 92 R CB -0.389 30.088 30.300 0.294 0.000 0.850 92 R HN 0.391 nan 8.270 nan 0.000 0.433 93 T N 0.630 115.249 114.554 0.109 0.000 2.746 93 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 93 T C 1.312 176.128 174.700 0.194 0.000 1.039 93 T CA 1.566 63.760 62.100 0.158 0.000 1.142 93 T CB -0.360 68.653 68.868 0.242 0.000 0.866 93 T HN 0.289 nan 8.240 nan 0.000 0.444 94 F N 1.614 121.641 119.950 0.129 0.000 2.075 94 F HA -0.040 4.486 4.527 -0.001 0.000 0.297 94 F C 1.949 177.863 175.800 0.190 0.000 1.113 94 F CA 1.264 59.401 58.000 0.228 0.000 1.218 94 F CB -0.379 38.706 39.000 0.142 0.000 0.984 94 F HN 0.024 nan 8.300 nan 0.000 0.472 95 L N 0.441 121.699 121.223 0.057 0.000 2.083 95 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 95 L C 2.429 179.276 176.870 -0.038 0.000 1.083 95 L CA 1.761 56.576 54.840 -0.041 0.000 0.752 95 L CB -0.756 41.152 42.059 -0.251 0.000 0.899 95 L HN 0.158 nan 8.230 nan 0.000 0.433 96 K N -0.313 120.055 120.400 -0.053 0.000 2.439 96 K HA -0.094 4.225 4.320 -0.001 0.000 0.197 96 K C 1.702 178.245 176.600 -0.094 0.000 1.041 96 K CA 1.009 57.261 56.287 -0.057 0.000 0.970 96 K CB 0.105 32.591 32.500 -0.024 0.000 0.773 96 K HN 0.187 nan 8.250 nan 0.000 0.479 97 T N 0.540 114.991 114.554 -0.172 0.000 2.951 97 T HA 0.004 4.354 4.350 -0.001 0.000 0.268 97 T C 0.077 174.498 174.700 -0.464 0.000 1.073 97 T CA 0.825 62.710 62.100 -0.357 0.000 1.134 97 T CB -0.098 68.425 68.868 -0.575 0.000 0.884 97 T HN 0.026 nan 8.240 nan 0.000 0.479 98 F N 0.610 120.455 119.950 -0.175 0.000 2.497 98 F HA 0.486 5.012 4.527 -0.001 0.000 0.331 98 F C 0.558 176.254 175.800 -0.173 0.000 1.060 98 F CA -1.416 56.477 58.000 -0.179 0.000 0.989 98 F CB 1.048 39.913 39.000 -0.225 0.000 1.245 98 F HN -0.495 nan 8.300 nan 0.000 0.486 99 K N 2.500 122.948 120.400 0.081 0.000 2.257 99 K HA 0.379 4.698 4.320 -0.001 0.000 0.270 99 K C -0.933 175.674 176.600 0.013 0.000 1.098 99 K CA -0.298 55.990 56.287 0.001 0.000 0.943 99 K CB 0.455 32.957 32.500 0.003 0.000 1.316 99 K HN 0.472 nan 8.250 nan 0.000 0.447 100 L N 5.660 126.831 121.223 -0.087 0.000 2.499 100 L HA 0.072 4.411 4.340 -0.001 0.000 0.273 100 L C -1.670 175.267 176.870 0.111 0.000 1.195 100 L CA -1.462 53.318 54.840 -0.100 0.000 0.882 100 L CB -0.100 41.699 42.059 -0.434 0.000 1.133 100 L HN 0.334 nan 8.230 nan 0.000 0.483 101 P HA -0.001 nan 4.420 nan 0.000 0.269 101 P C 0.281 177.751 177.300 0.283 0.000 1.215 101 P CA -0.211 62.971 63.100 0.136 0.000 0.780 101 P CB 0.732 32.461 31.700 0.048 0.000 0.898 102 G N 1.283 110.182 108.800 0.165 0.000 3.523 102 G HA2 0.090 4.049 3.960 -0.001 0.000 0.270 102 G HA3 0.090 4.049 3.960 -0.001 0.000 0.270 102 G C 0.061 174.859 174.900 -0.170 0.000 1.134 102 G CA -0.134 45.019 45.100 0.087 0.000 0.825 102 G HN 0.466 nan 8.290 nan 0.000 0.534 103 E N -0.117 120.038 120.200 -0.076 0.000 2.187 103 E HA 0.516 4.865 4.350 -0.001 0.000 0.268 103 E C 0.985 177.516 176.600 -0.116 0.000 0.896 103 E CA -0.497 55.851 56.400 -0.086 0.000 0.766 103 E CB 1.999 31.685 29.700 -0.024 0.000 1.142 103 E HN 0.016 nan 8.360 nan 0.000 0.408 104 A N 3.131 125.808 122.820 -0.239 0.000 1.873 104 A HA -0.304 4.016 4.320 -0.001 0.000 0.218 104 A C 1.869 179.240 177.584 -0.356 0.000 1.193 104 A CA 1.728 53.494 52.037 -0.452 0.000 0.629 104 A CB -0.391 17.939 19.000 -1.117 0.000 0.826 104 A HN 0.718 nan 8.150 nan 0.000 0.447 105 Q N -0.730 118.858 119.800 -0.352 0.000 2.167 105 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 105 Q C 2.075 178.040 176.000 -0.058 0.000 0.970 105 Q CA 1.510 57.217 55.803 -0.161 0.000 0.855 105 Q CB -0.151 28.527 28.738 -0.100 0.000 0.911 105 Q HN 0.675 nan 8.270 nan 0.000 0.438 106 K N 0.462 120.831 120.400 -0.052 0.000 2.062 106 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 106 K C 2.020 178.634 176.600 0.024 0.000 1.051 106 K CA 0.870 57.147 56.287 -0.017 0.000 0.941 106 K CB -0.009 32.477 32.500 -0.023 0.000 0.719 106 K HN 0.146 nan 8.250 nan 0.000 0.440 107 I N 1.454 122.062 120.570 0.064 0.000 2.208 107 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 107 I C 2.237 178.497 176.117 0.239 0.000 1.097 107 I CA 1.241 62.647 61.300 0.176 0.000 1.363 107 I CB -0.274 37.908 38.000 0.302 0.000 1.051 107 I HN 0.188 nan 8.210 nan 0.000 0.413 108 D N 1.041 121.559 120.400 0.197 0.000 2.104 108 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 108 D C 2.345 178.818 176.300 0.287 0.000 0.994 108 D CA 1.502 55.706 54.000 0.340 0.000 0.830 108 D CB -0.018 40.897 40.800 0.192 0.000 0.959 108 D HN 0.174 nan 8.370 nan 0.000 0.452 109 R N -0.236 120.355 120.500 0.153 0.000 2.105 109 R HA -0.080 4.260 4.340 -0.001 0.000 0.239 109 R C 2.611 179.010 176.300 0.167 0.000 1.135 109 R CA 0.715 56.886 56.100 0.120 0.000 0.967 109 R CB -0.378 29.956 30.300 0.057 0.000 0.861 109 R HN 0.317 nan 8.270 nan 0.000 0.442 110 L N 0.222 121.544 121.223 0.164 0.000 2.027 110 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 110 L C 2.453 179.556 176.870 0.388 0.000 1.074 110 L CA 1.016 56.002 54.840 0.243 0.000 0.745 110 L CB -0.493 41.555 42.059 -0.018 0.000 0.898 110 L HN 0.011 nan 8.230 nan 0.000 0.433 111 V N -0.374 119.750 119.914 0.351 0.000 2.407 111 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 111 V C 2.439 178.732 176.094 0.330 0.000 1.055 111 V CA 1.684 64.178 62.300 0.322 0.000 1.049 111 V CB -0.576 31.477 31.823 0.385 0.000 0.662 111 V HN 0.507 nan 8.190 nan 0.000 0.455 112 Q N -0.628 119.364 119.800 0.319 0.000 2.119 112 Q HA -0.177 4.162 4.340 -0.001 0.000 0.201 112 Q C 2.545 178.620 176.000 0.125 0.000 0.972 112 Q CA 1.727 57.635 55.803 0.175 0.000 0.847 112 Q CB -0.272 28.470 28.738 0.007 0.000 0.903 112 Q HN 0.615 nan 8.270 nan 0.000 0.433 113 S N 0.154 115.948 115.700 0.157 0.000 2.356 113 S HA -0.167 4.303 4.470 -0.001 0.000 0.223 113 S C 1.633 176.256 174.600 0.038 0.000 1.032 113 S CA 0.966 59.266 58.200 0.167 0.000 1.005 113 S CB -0.282 63.117 63.200 0.331 0.000 0.867 113 S HN 0.469 nan 8.310 nan 0.000 0.449 114 F N 2.950 122.677 119.950 -0.372 0.000 2.102 114 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 114 F C 2.578 178.215 175.800 -0.271 0.000 1.105 114 F CA 2.149 59.723 58.000 -0.711 0.000 1.239 114 F CB -1.024 37.128 39.000 -1.413 0.000 0.991 114 F HN 0.384 nan 8.300 nan 0.000 0.474 115 S N 0.013 115.590 115.700 -0.205 0.000 2.370 115 S HA -0.136 4.334 4.470 -0.001 0.000 0.226 115 S C 2.382 176.960 174.600 -0.037 0.000 1.033 115 S CA 1.186 59.334 58.200 -0.087 0.000 1.011 115 S CB -1.794 61.539 63.200 0.222 0.000 0.852 115 S HN 0.514 nan 8.310 nan 0.000 0.457 116 G N 1.323 110.125 108.800 0.003 0.000 2.402 116 G HA2 0.148 4.107 3.960 -0.001 0.000 0.216 116 G HA3 0.148 4.107 3.960 -0.001 0.000 0.216 116 G C 1.677 176.621 174.900 0.073 0.000 1.162 116 G CA 0.756 45.907 45.100 0.085 0.000 0.777 116 G HN 0.799 nan 8.290 nan 0.000 0.539 117 A N -0.161 122.648 122.820 -0.020 0.000 1.930 117 A HA 0.037 4.357 4.320 -0.001 0.000 0.217 117 A C 2.170 179.707 177.584 -0.080 0.000 1.175 117 A CA 1.573 53.620 52.037 0.016 0.000 0.627 117 A CB -0.625 18.467 19.000 0.153 0.000 0.815 117 A HN 0.446 nan 8.150 nan 0.000 0.443 118 Y N -0.579 119.434 120.300 -0.478 0.000 2.128 118 Y HA -0.241 4.308 4.550 -0.001 0.000 0.284 118 Y C 1.989 177.834 175.900 -0.092 0.000 1.154 118 Y CA 2.076 59.893 58.100 -0.472 0.000 1.149 118 Y CB -0.630 37.331 38.460 -0.832 0.000 0.976 118 Y HN 0.343 nan 8.280 nan 0.000 0.505 119 F N 1.178 121.028 119.950 -0.166 0.000 2.102 119 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 119 F C 2.555 178.261 175.800 -0.157 0.000 1.105 119 F CA 2.240 60.157 58.000 -0.139 0.000 1.239 119 F CB -0.905 38.087 39.000 -0.013 0.000 0.991 119 F HN 0.159 nan 8.300 nan 0.000 0.474 120 Q N 0.628 120.281 119.800 -0.246 0.000 2.135 120 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 120 Q C 2.005 177.835 176.000 -0.283 0.000 0.981 120 Q CA 2.061 57.682 55.803 -0.303 0.000 0.856 120 Q CB -0.370 28.314 28.738 -0.089 0.000 0.902 120 Q HN 0.637 nan 8.270 nan 0.000 0.425 121 Q N -0.589 119.077 119.800 -0.222 0.000 2.424 121 Q HA 0.092 4.431 4.340 -0.001 0.000 0.204 121 Q C -0.015 175.828 176.000 -0.262 0.000 0.933 121 Q CA 0.165 55.864 55.803 -0.174 0.000 0.929 121 Q CB 0.611 29.329 28.738 -0.033 0.000 1.037 121 Q HN 0.247 nan 8.270 nan 0.000 0.511 122 N N 0.060 118.504 118.700 -0.427 0.000 2.687 122 N HA 0.147 4.886 4.740 -0.001 0.000 0.275 122 N C -2.448 172.854 175.510 -0.346 0.000 1.789 122 N CA -0.834 51.962 53.050 -0.424 0.000 0.806 122 N CB 1.393 39.447 38.487 -0.721 0.000 1.256 122 N HN -0.014 nan 8.380 nan 0.000 0.500 123 P HA -0.128 nan 4.420 nan 0.000 0.223 123 P C 1.018 178.266 177.300 -0.086 0.000 1.144 123 P CA 1.197 64.083 63.100 -0.357 0.000 0.783 123 P CB 0.226 31.688 31.700 -0.397 0.000 0.771 124 D N -1.483 118.865 120.400 -0.088 0.000 2.347 124 D HA -0.042 4.598 4.640 -0.001 0.000 0.213 124 D C 1.489 177.768 176.300 -0.036 0.000 0.985 124 D CA 0.562 54.536 54.000 -0.043 0.000 0.879 124 D CB -0.513 40.259 40.800 -0.046 0.000 0.919 124 D HN 0.072 nan 8.370 nan 0.000 0.526 125 V N 0.922 120.821 119.914 -0.025 0.000 2.300 125 V HA -0.022 4.097 4.120 -0.001 0.000 0.241 125 V C 1.504 177.550 176.094 -0.079 0.000 1.034 125 V CA 1.157 63.413 62.300 -0.075 0.000 1.021 125 V CB -0.012 31.855 31.823 0.073 0.000 0.662 125 V HN 0.272 nan 8.190 nan 0.000 0.458 126 V N -2.672 117.303 119.914 0.102 0.000 2.994 126 V HA 0.578 4.698 4.120 -0.001 0.000 0.318 126 V C 1.223 177.378 176.094 0.101 0.000 1.085 126 V CA 0.253 62.618 62.300 0.108 0.000 0.998 126 V CB 1.386 33.311 31.823 0.170 0.000 1.063 126 V HN 0.125 nan 8.190 nan 0.000 0.447 127 S N 1.946 117.624 115.700 -0.036 0.000 2.355 127 S HA -0.025 4.445 4.470 -0.001 0.000 0.222 127 S C 0.756 175.236 174.600 -0.201 0.000 1.031 127 S CA 1.682 59.841 58.200 -0.068 0.000 0.993 127 S CB -0.669 62.447 63.200 -0.139 0.000 0.859 127 S HN 1.150 nan 8.310 nan 0.000 0.453 128 N N -1.510 116.886 118.700 -0.506 0.000 3.243 128 N HA 0.610 5.350 4.740 -0.001 0.000 0.280 128 N C 0.322 175.176 175.510 -1.093 0.000 1.545 128 N CA -0.134 52.250 53.050 -1.111 0.000 0.854 128 N CB 0.375 38.559 38.487 -0.504 0.000 1.612 128 N HN -0.006 nan 8.380 nan 0.000 0.577 129 A N -0.529 121.726 122.820 -0.943 0.000 1.930 129 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 129 A C 1.173 178.696 177.584 -0.102 0.000 1.175 129 A CA 1.672 53.502 52.037 -0.345 0.000 0.627 129 A CB -0.914 18.019 19.000 -0.111 0.000 0.815 129 A HN 0.716 nan 8.150 nan 0.000 0.443 130 D N 0.242 120.582 120.400 -0.100 0.000 2.144 130 D HA -0.079 4.561 4.640 -0.001 0.000 0.199 130 D C 2.181 178.536 176.300 0.092 0.000 0.984 130 D CA 1.420 55.448 54.000 0.046 0.000 0.834 130 D CB -0.279 40.531 40.800 0.017 0.000 0.955 130 D HN 0.459 nan 8.370 nan 0.000 0.465 131 A N 1.213 124.032 122.820 -0.002 0.000 1.930 131 A HA 0.017 4.337 4.320 -0.001 0.000 0.217 131 A C 2.342 179.996 177.584 0.118 0.000 1.175 131 A CA 1.812 53.906 52.037 0.094 0.000 0.627 131 A CB -0.480 18.540 19.000 0.035 0.000 0.815 131 A HN 0.231 nan 8.150 nan 0.000 0.443 132 A N -1.452 121.415 122.820 0.079 0.000 1.930 132 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 132 A C 2.116 179.793 177.584 0.155 0.000 1.175 132 A CA 1.606 53.720 52.037 0.129 0.000 0.627 132 A CB -0.753 18.400 19.000 0.255 0.000 0.815 132 A HN 0.719 nan 8.150 nan 0.000 0.443 133 Y N 0.187 120.507 120.300 0.034 0.000 2.145 133 Y HA -0.145 4.404 4.550 -0.001 0.000 0.286 133 Y C 1.972 177.800 175.900 -0.119 0.000 1.145 133 Y CA 1.691 59.823 58.100 0.054 0.000 1.148 133 Y CB -0.474 38.054 38.460 0.114 0.000 0.981 133 Y HN 0.240 nan 8.280 nan 0.000 0.507 134 L N -0.092 120.948 121.223 -0.305 0.000 2.012 134 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 134 L C 2.220 178.508 176.870 -0.970 0.000 1.073 134 L CA 1.801 56.120 54.840 -0.868 0.000 0.748 134 L CB -1.230 40.631 42.059 -0.330 0.000 0.891 134 L HN 0.368 nan 8.230 nan 0.000 0.431 135 L N -0.250 120.635 121.223 -0.564 0.000 2.046 135 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 135 L C 2.550 179.230 176.870 -0.317 0.000 1.077 135 L CA 2.025 56.501 54.840 -0.608 0.000 0.747 135 L CB -1.057 40.471 42.059 -0.885 0.000 0.896 135 L HN 0.363 nan 8.230 nan 0.000 0.432 136 A N -0.256 122.521 122.820 -0.071 0.000 1.858 136 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 136 A C 2.131 179.525 177.584 -0.317 0.000 1.190 136 A CA 2.014 54.061 52.037 0.017 0.000 0.617 136 A CB -1.201 17.869 19.000 0.117 0.000 0.827 136 A HN 0.595 nan 8.150 nan 0.000 0.443 137 F N -0.390 119.116 119.950 -0.740 0.000 2.325 137 F HA -0.016 4.510 4.527 -0.001 0.000 0.299 137 F C 1.981 177.331 175.800 -0.750 0.000 1.090 137 F CA 1.245 58.533 58.000 -1.187 0.000 1.392 137 F CB -0.663 36.838 39.000 -2.499 0.000 1.053 137 F HN 0.123 nan 8.300 nan 0.000 0.521 138 Q N 0.920 120.256 119.800 -0.774 0.000 2.119 138 Q HA -0.097 4.242 4.340 -0.001 0.000 0.201 138 Q C 2.188 178.026 176.000 -0.269 0.000 0.972 138 Q CA 2.114 57.627 55.803 -0.483 0.000 0.847 138 Q CB -0.972 27.434 28.738 -0.553 0.000 0.903 138 Q HN 0.503 nan 8.270 nan 0.000 0.433 139 T N 1.581 116.013 114.554 -0.204 0.000 2.821 139 T HA -0.039 4.310 4.350 -0.001 0.000 0.267 139 T C 2.028 176.780 174.700 0.087 0.000 1.046 139 T CA 0.727 62.800 62.100 -0.045 0.000 1.139 139 T CB -0.127 68.804 68.868 0.105 0.000 0.871 139 T HN 0.179 nan 8.240 nan 0.000 0.454 140 I N 0.719 121.331 120.570 0.070 0.000 2.226 140 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 140 I C 2.532 178.735 176.117 0.144 0.000 1.100 140 I CA 1.302 62.682 61.300 0.133 0.000 1.374 140 I CB -0.319 37.559 38.000 -0.204 0.000 1.057 140 I HN 0.249 nan 8.210 nan 0.000 0.413 141 M N -0.374 119.239 119.600 0.023 0.000 2.132 141 M HA -0.208 4.272 4.480 -0.001 0.000 0.263 141 M C 2.362 178.728 176.300 0.110 0.000 1.065 141 M CA 1.577 56.912 55.300 0.058 0.000 1.122 141 M CB -0.358 31.967 32.600 -0.458 0.000 1.365 141 M HN 0.242 nan 8.290 nan 0.000 0.411 142 L N 1.157 122.369 121.223 -0.018 0.000 2.083 142 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 142 L C 2.076 178.917 176.870 -0.048 0.000 1.083 142 L CA 1.754 56.558 54.840 -0.059 0.000 0.752 142 L CB -1.019 40.953 42.059 -0.145 0.000 0.899 142 L HN 0.383 nan 8.230 nan 0.000 0.433 143 N N -1.419 117.312 118.700 0.051 0.000 2.069 143 N HA -0.212 4.527 4.740 -0.001 0.000 0.191 143 N C 1.524 177.157 175.510 0.206 0.000 1.031 143 N CA 2.075 55.210 53.050 0.141 0.000 0.852 143 N CB 0.034 38.692 38.487 0.284 0.000 1.018 143 N HN 0.419 nan 8.380 nan 0.000 0.423 144 T N 0.271 115.035 114.554 0.350 0.000 2.777 144 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 144 T C 1.318 175.995 174.700 -0.039 0.000 1.040 144 T CA 1.410 63.635 62.100 0.208 0.000 1.141 144 T CB -0.491 68.770 68.868 0.655 0.000 0.868 144 T HN 0.373 nan 8.240 nan 0.000 0.444 145 D N 0.653 121.147 120.400 0.156 0.000 2.123 145 D HA -0.062 4.578 4.640 -0.001 0.000 0.196 145 D C 1.913 178.147 176.300 -0.109 0.000 0.992 145 D CA 0.948 55.024 54.000 0.126 0.000 0.833 145 D CB -0.135 40.768 40.800 0.172 0.000 0.954 145 D HN 0.295 nan 8.370 nan 0.000 0.455 146 L N -1.010 120.042 121.223 -0.285 0.000 2.270 146 L HA -0.004 4.335 4.340 -0.001 0.000 0.210 146 L C 1.637 178.123 176.870 -0.640 0.000 1.104 146 L CA 0.678 55.216 54.840 -0.503 0.000 0.804 146 L CB -0.191 41.420 42.059 -0.748 0.000 0.937 146 L HN 0.272 nan 8.230 nan 0.000 0.450 147 H N -1.703 117.180 119.070 -0.311 0.000 2.652 147 H HA 0.172 4.727 4.556 -0.001 0.000 0.274 147 H C 0.334 175.237 175.328 -0.708 0.000 1.021 147 H CA -0.207 55.628 56.048 -0.355 0.000 1.187 147 H CB 0.229 29.920 29.762 -0.119 0.000 1.505 147 H HN 0.123 nan 8.280 nan 0.000 0.530 148 N N 2.826 120.949 118.700 -0.961 0.000 2.401 148 N HA 0.025 4.765 4.740 -0.001 0.000 0.255 148 N C -1.934 173.333 175.510 -0.406 0.000 1.110 148 N CA -1.833 50.546 53.050 -1.119 0.000 0.949 148 N CB 1.703 39.675 38.487 -0.857 0.000 1.110 148 N HN -0.041 nan 8.380 nan 0.000 0.490 149 P HA -0.048 nan 4.420 nan 0.000 0.219 149 P C 0.792 178.050 177.300 -0.069 0.000 1.146 149 P CA 1.061 64.123 63.100 -0.064 0.000 0.808 149 P CB 0.337 32.055 31.700 0.030 0.000 0.779 150 S N -1.093 114.552 115.700 -0.091 0.000 2.515 150 S HA -0.004 4.465 4.470 -0.001 0.000 0.231 150 S C 0.952 175.484 174.600 -0.113 0.000 0.987 150 S CA 0.607 58.754 58.200 -0.089 0.000 0.936 150 S CB -0.440 62.704 63.200 -0.093 0.000 0.766 150 S HN 0.048 nan 8.310 nan 0.000 0.528 151 I N 3.224 123.719 120.570 -0.125 0.000 2.291 151 I HA 0.308 4.478 4.170 -0.001 0.000 0.292 151 I C -2.681 173.404 176.117 -0.053 0.000 1.064 151 I CA -3.366 57.881 61.300 -0.088 0.000 1.269 151 I CB 0.089 38.058 38.000 -0.052 0.000 1.418 151 I HN -0.176 nan 8.210 nan 0.000 0.485 152 P HA -0.034 nan 4.420 nan 0.000 0.264 152 P C 0.903 178.197 177.300 -0.009 0.000 1.183 152 P CA 0.248 63.336 63.100 -0.019 0.000 0.763 152 P CB 0.901 32.594 31.700 -0.011 0.000 0.807 153 E N 4.783 124.978 120.200 -0.010 0.000 2.097 153 E HA -0.273 4.077 4.350 -0.001 0.000 0.196 153 E C 1.582 178.186 176.600 0.008 0.000 1.000 153 E CA 2.140 58.537 56.400 -0.004 0.000 0.804 153 E CB -0.396 29.303 29.700 -0.002 0.000 0.740 153 E HN 0.498 nan 8.360 nan 0.000 0.454 154 K N -0.707 119.699 120.400 0.009 0.000 2.280 154 K HA -0.066 4.254 4.320 -0.001 0.000 0.202 154 K C 1.038 177.651 176.600 0.023 0.000 1.047 154 K CA 1.459 57.754 56.287 0.014 0.000 0.942 154 K CB -0.037 32.469 32.500 0.010 0.000 0.739 154 K HN 0.008 nan 8.250 nan 0.000 0.457 155 N N 0.875 119.591 118.700 0.028 0.000 2.236 155 N HA 0.059 4.799 4.740 -0.001 0.000 0.196 155 N C -0.529 175.022 175.510 0.068 0.000 1.114 155 N CA 0.177 53.255 53.050 0.047 0.000 0.859 155 N CB 0.449 38.966 38.487 0.050 0.000 0.982 155 N HN 0.237 nan 8.380 nan 0.000 0.493 156 K N 0.739 121.171 120.400 0.053 0.000 2.295 156 K HA 0.119 4.439 4.320 -0.001 0.000 0.270 156 K C 0.538 177.187 176.600 0.081 0.000 1.011 156 K CA -0.299 56.026 56.287 0.063 0.000 0.953 156 K CB 1.220 33.734 32.500 0.023 0.000 0.956 156 K HN 0.063 nan 8.250 nan 0.000 0.477 157 M N 2.319 121.979 119.600 0.100 0.000 2.249 157 M HA -0.033 4.447 4.480 -0.001 0.000 0.340 157 M C 0.036 176.443 176.300 0.178 0.000 1.166 157 M CA 0.527 55.896 55.300 0.114 0.000 1.115 157 M CB 0.509 33.177 32.600 0.113 0.000 1.606 157 M HN 0.771 nan 8.290 nan 0.000 0.448 158 T N 1.263 115.851 114.554 0.057 0.000 2.936 158 T HA 0.290 4.639 4.350 -0.001 0.000 0.282 158 T C 0.709 175.171 174.700 -0.396 0.000 1.003 158 T CA -0.753 61.282 62.100 -0.108 0.000 1.005 158 T CB 1.511 70.312 68.868 -0.112 0.000 1.097 158 T HN 0.648 nan 8.240 nan 0.000 0.532 159 V N 0.585 119.969 119.914 -0.882 0.000 2.490 159 V HA -0.123 3.996 4.120 -0.001 0.000 0.250 159 V C 1.917 177.805 176.094 -0.343 0.000 1.061 159 V CA 2.147 63.930 62.300 -0.862 0.000 1.064 159 V CB -0.920 30.410 31.823 -0.821 0.000 0.670 159 V HN 0.892 nan 8.190 nan 0.000 0.461 160 D N 0.312 120.566 120.400 -0.243 0.000 2.144 160 D HA -0.089 4.551 4.640 -0.001 0.000 0.200 160 D C 2.069 178.313 176.300 -0.092 0.000 0.978 160 D CA 1.538 55.459 54.000 -0.133 0.000 0.833 160 D CB -0.437 40.303 40.800 -0.099 0.000 0.961 160 D HN 0.579 nan 8.370 nan 0.000 0.470 161 G N 1.192 109.939 108.800 -0.088 0.000 2.408 161 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 161 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 161 G C 1.659 176.537 174.900 -0.036 0.000 1.150 161 G CA 0.341 45.416 45.100 -0.042 0.000 0.776 161 G HN 0.208 nan 8.290 nan 0.000 0.542 162 L N 0.594 121.788 121.223 -0.048 0.000 2.017 162 L HA 0.066 4.406 4.340 -0.001 0.000 0.208 162 L C 2.712 179.559 176.870 -0.038 0.000 1.073 162 L CA 1.985 56.805 54.840 -0.033 0.000 0.745 162 L CB -0.454 41.605 42.059 0.000 0.000 0.894 162 L HN 0.121 nan 8.230 nan 0.000 0.432 163 K N -0.824 119.549 120.400 -0.046 0.000 2.057 163 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 163 K C 2.310 178.910 176.600 -0.000 0.000 1.049 163 K CA 1.612 57.891 56.287 -0.014 0.000 0.931 163 K CB -0.270 32.215 32.500 -0.025 0.000 0.714 163 K HN 0.312 nan 8.250 nan 0.000 0.440 164 R N 1.189 121.680 120.500 -0.014 0.000 2.066 164 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 164 R C 1.821 178.121 176.300 0.000 0.000 1.131 164 R CA 1.405 57.501 56.100 -0.007 0.000 0.955 164 R CB -0.060 30.233 30.300 -0.012 0.000 0.851 164 R HN 0.196 nan 8.270 nan 0.000 0.432 165 N N 0.479 119.176 118.700 -0.005 0.000 2.309 165 N HA -0.104 4.636 4.740 -0.001 0.000 0.182 165 N C 1.339 176.851 175.510 0.003 0.000 1.018 165 N CA 0.884 53.931 53.050 -0.004 0.000 0.876 165 N CB 0.133 38.609 38.487 -0.018 0.000 0.972 165 N HN 0.315 nan 8.380 nan 0.000 0.434 166 L N 0.816 122.051 121.223 0.020 0.000 2.611 166 L HA 0.153 4.492 4.340 -0.001 0.000 0.229 166 L C 0.375 177.303 176.870 0.097 0.000 1.137 166 L CA -0.106 54.780 54.840 0.077 0.000 0.901 166 L CB 0.107 42.238 42.059 0.121 0.000 1.098 166 L HN -0.101 nan 8.230 nan 0.000 0.456 167 R N 0.458 120.982 120.500 0.041 0.000 2.538 167 R HA 0.116 4.455 4.340 -0.001 0.000 0.282 167 R C 1.299 177.586 176.300 -0.022 0.000 1.009 167 R CA 0.863 56.968 56.100 0.008 0.000 1.063 167 R CB 0.067 30.366 30.300 -0.001 0.000 0.945 167 R HN 0.315 nan 8.270 nan 0.000 0.414 168 G N 1.882 110.638 108.800 -0.072 0.000 2.168 168 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.263 168 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.263 168 G C 0.841 175.667 174.900 -0.123 0.000 0.977 168 G CA 0.339 45.381 45.100 -0.097 0.000 0.659 168 G HN 0.818 nan 8.290 nan 0.000 0.533 169 G N -0.217 108.505 108.800 -0.130 0.000 2.712 169 G HA2 0.116 4.075 3.960 -0.001 0.000 0.212 169 G HA3 0.116 4.075 3.960 -0.001 0.000 0.212 169 G C 0.731 175.432 174.900 -0.332 0.000 1.142 169 G CA 0.753 45.803 45.100 -0.084 0.000 0.789 169 G HN 0.591 nan 8.290 nan 0.000 0.535 170 N N 1.083 119.304 118.700 -0.798 0.000 3.034 170 N HA 0.019 4.758 4.740 -0.001 0.000 0.265 170 N C 0.361 175.616 175.510 -0.426 0.000 1.166 170 N CA -0.322 52.150 53.050 -0.963 0.000 1.081 170 N CB -1.315 36.307 38.487 -1.442 0.000 1.378 170 N HN 0.352 nan 8.380 nan 0.000 0.520 171 N N 1.942 120.489 118.700 -0.256 0.000 2.725 171 N HA -0.262 4.477 4.740 -0.001 0.000 0.251 171 N C 0.681 176.107 175.510 -0.140 0.000 1.031 171 N CA 0.628 53.581 53.050 -0.161 0.000 0.720 171 N CB -1.004 37.391 38.487 -0.154 0.000 0.930 171 N HN 0.771 nan 8.380 nan 0.000 0.543 172 G N -2.132 106.586 108.800 -0.137 0.000 2.299 172 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.237 172 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.237 172 G C 0.484 175.308 174.900 -0.127 0.000 1.027 172 G CA 0.401 45.438 45.100 -0.105 0.000 0.619 172 G HN 0.850 nan 8.290 nan 0.000 0.513 173 G N -0.510 108.182 108.800 -0.181 0.000 2.671 173 G HA2 0.566 4.525 3.960 -0.001 0.000 0.275 173 G HA3 0.566 4.525 3.960 -0.001 0.000 0.275 173 G C -0.946 173.795 174.900 -0.266 0.000 1.368 173 G CA 0.206 45.196 45.100 -0.184 0.000 1.044 173 G HN 0.221 nan 8.290 nan 0.000 0.543 174 D N -0.909 119.355 120.400 -0.228 0.000 2.326 174 D HA 0.478 5.118 4.640 -0.001 0.000 0.248 174 D C -0.670 175.461 176.300 -0.281 0.000 1.001 174 D CA -0.131 53.733 54.000 -0.228 0.000 0.961 174 D CB 1.618 42.374 40.800 -0.073 0.000 1.183 174 D HN 0.056 nan 8.370 nan 0.000 0.502 175 F N 0.432 120.370 119.950 -0.020 0.000 2.371 175 F HA 0.138 4.665 4.527 -0.001 0.000 0.329 175 F C 1.164 176.987 175.800 0.038 0.000 1.107 175 F CA -0.530 57.471 58.000 0.003 0.000 1.137 175 F CB 0.492 39.541 39.000 0.081 0.000 1.214 175 F HN -0.036 nan 8.300 nan 0.000 0.536 176 D N 1.225 121.767 120.400 0.237 0.000 2.493 176 D HA 0.152 4.792 4.640 -0.001 0.000 0.240 176 D C 0.937 177.363 176.300 0.209 0.000 1.142 176 D CA 0.359 54.463 54.000 0.172 0.000 0.872 176 D CB 1.148 42.033 40.800 0.142 0.000 1.173 176 D HN 0.620 nan 8.370 nan 0.000 0.467 177 A N 4.347 127.240 122.820 0.121 0.000 1.892 177 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 177 A C 1.878 179.507 177.584 0.074 0.000 1.188 177 A CA 1.279 53.364 52.037 0.081 0.000 0.631 177 A CB -0.169 18.855 19.000 0.040 0.000 0.822 177 A HN 0.343 nan 8.150 nan 0.000 0.447 178 K N -1.143 119.312 120.400 0.091 0.000 2.283 178 K HA -0.029 4.290 4.320 -0.001 0.000 0.202 178 K C 1.548 178.216 176.600 0.114 0.000 1.048 178 K CA 0.882 57.217 56.287 0.080 0.000 0.948 178 K CB -0.664 31.883 32.500 0.079 0.000 0.742 178 K HN 0.599 nan 8.250 nan 0.000 0.458 179 F N 1.590 121.552 119.950 0.019 0.000 2.128 179 F HA -0.051 4.476 4.527 -0.001 0.000 0.295 179 F C 1.800 177.587 175.800 -0.022 0.000 1.100 179 F CA 1.039 59.045 58.000 0.011 0.000 1.260 179 F CB -0.249 38.764 39.000 0.021 0.000 1.009 179 F HN -0.159 nan 8.300 nan 0.000 0.476 180 L N 0.032 121.183 121.223 -0.120 0.000 2.093 180 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 180 L C 2.328 179.099 176.870 -0.165 0.000 1.085 180 L CA 1.494 56.189 54.840 -0.240 0.000 0.755 180 L CB -0.759 41.254 42.059 -0.077 0.000 0.904 180 L HN 0.198 nan 8.230 nan 0.000 0.435 181 E N -0.034 120.112 120.200 -0.090 0.000 2.110 181 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 181 E C 2.036 178.615 176.600 -0.035 0.000 0.988 181 E CA 1.275 57.638 56.400 -0.061 0.000 0.804 181 E CB 0.011 29.684 29.700 -0.045 0.000 0.745 181 E HN 0.481 nan 8.360 nan 0.000 0.458 182 E N 1.231 121.384 120.200 -0.079 0.000 2.047 182 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 182 E C 2.255 178.782 176.600 -0.122 0.000 0.987 182 E CA 0.582 56.939 56.400 -0.072 0.000 0.799 182 E CB -0.086 29.581 29.700 -0.054 0.000 0.752 182 E HN 0.238 nan 8.360 nan 0.000 0.449 183 L N 0.222 121.276 121.223 -0.280 0.000 2.012 183 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 183 L C 2.534 179.318 176.870 -0.144 0.000 1.073 183 L CA 1.866 56.535 54.840 -0.285 0.000 0.748 183 L CB -0.480 41.264 42.059 -0.524 0.000 0.891 183 L HN 0.287 nan 8.230 nan 0.000 0.431 184 Y N -0.165 120.007 120.300 -0.214 0.000 2.097 184 Y HA -0.356 4.193 4.550 -0.001 0.000 0.282 184 Y C 3.009 178.837 175.900 -0.120 0.000 1.152 184 Y CA 2.171 60.176 58.100 -0.159 0.000 1.136 184 Y CB -0.411 37.966 38.460 -0.138 0.000 0.975 184 Y HN 0.345 nan 8.280 nan 0.000 0.498 185 S N -0.324 115.452 115.700 0.127 0.000 2.382 185 S HA -0.224 4.245 4.470 -0.001 0.000 0.228 185 S C 1.853 176.429 174.600 -0.040 0.000 1.027 185 S CA 1.707 59.944 58.200 0.062 0.000 0.991 185 S CB -0.427 62.817 63.200 0.073 0.000 0.823 185 S HN 0.674 nan 8.310 nan 0.000 0.469 186 E N -0.028 120.135 120.200 -0.061 0.000 2.031 186 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 186 E C 1.975 178.502 176.600 -0.123 0.000 0.994 186 E CA 1.424 57.782 56.400 -0.070 0.000 0.800 186 E CB -0.236 29.429 29.700 -0.059 0.000 0.752 186 E HN 0.488 nan 8.360 nan 0.000 0.447 187 I N 1.324 121.774 120.570 -0.201 0.000 2.546 187 I HA -0.192 3.977 4.170 -0.001 0.000 0.255 187 I C 2.103 178.146 176.117 -0.124 0.000 1.163 187 I CA 1.326 62.462 61.300 -0.272 0.000 1.457 187 I CB -0.045 37.719 38.000 -0.394 0.000 1.092 187 I HN -0.089 nan 8.210 nan 0.000 0.434 188 K N 0.428 120.703 120.400 -0.209 0.000 2.097 188 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 188 K C 2.029 178.666 176.600 0.061 0.000 1.050 188 K CA 1.294 57.485 56.287 -0.159 0.000 0.938 188 K CB -0.161 32.163 32.500 -0.292 0.000 0.718 188 K HN 0.346 nan 8.250 nan 0.000 0.442 189 A N 0.768 123.587 122.820 -0.001 0.000 2.016 189 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 189 A C 0.825 178.401 177.584 -0.014 0.000 1.162 189 A CA 0.808 52.851 52.037 0.010 0.000 0.662 189 A CB 0.046 19.045 19.000 -0.002 0.000 0.812 189 A HN 0.221 nan 8.150 nan 0.000 0.450 190 K N 0.334 120.704 120.400 -0.050 0.000 2.690 190 K HA 0.385 4.705 4.320 -0.001 0.000 0.243 190 K C -3.247 173.253 176.600 -0.168 0.000 0.982 190 K CA -2.139 54.092 56.287 -0.093 0.000 0.955 190 K CB 1.731 34.199 32.500 -0.052 0.000 1.185 190 K HN -0.037 nan 8.250 nan 0.000 0.467 191 P HA 0.039 nan 4.420 nan 0.000 0.271 191 P C -0.574 176.686 177.300 -0.067 0.000 1.233 191 P CA -0.191 62.734 63.100 -0.291 0.000 0.789 191 P CB 0.353 31.790 31.700 -0.438 0.000 0.951 192 F N 0.239 120.231 119.950 0.070 0.000 2.450 192 F HA 0.157 4.684 4.527 -0.001 0.000 0.339 192 F C 1.393 177.213 175.800 0.032 0.000 1.146 192 F CA -0.154 57.878 58.000 0.053 0.000 1.267 192 F CB -0.090 38.966 39.000 0.093 0.000 1.178 192 F HN 0.281 nan 8.300 nan 0.000 0.585 193 E N 3.254 123.589 120.200 0.224 0.000 2.081 193 E HA 0.428 4.778 4.350 -0.001 0.000 0.281 193 E C -1.637 174.974 176.600 0.018 0.000 0.986 193 E CA -0.346 56.101 56.400 0.078 0.000 0.796 193 E CB 0.394 30.115 29.700 0.035 0.000 1.085 193 E HN 0.530 nan 8.360 nan 0.000 0.398 194 L N 4.766 125.976 121.223 -0.021 0.000 2.343 194 L HA 0.433 4.772 4.340 -0.001 0.000 0.278 194 L C -0.776 175.947 176.870 -0.244 0.000 0.996 194 L CA -0.681 54.063 54.840 -0.161 0.000 0.831 194 L CB 1.547 43.596 42.059 -0.016 0.000 1.232 194 L HN 0.513 nan 8.230 nan 0.000 0.413 195 N N 3.610 122.106 118.700 -0.340 0.000 2.564 195 N HA 0.503 5.242 4.740 -0.001 0.000 0.248 195 N C -1.128 174.191 175.510 -0.320 0.000 0.986 195 N CA -0.437 52.475 53.050 -0.230 0.000 0.921 195 N CB 1.182 39.590 38.487 -0.132 0.000 1.136 195 N HN 0.275 nan 8.380 nan 0.000 0.509 196 F N 0.862 120.763 119.950 -0.081 0.000 2.377 196 F HA 0.345 4.872 4.527 -0.001 0.000 0.328 196 F C 1.040 176.810 175.800 -0.050 0.000 1.094 196 F CA -1.138 56.828 58.000 -0.057 0.000 1.093 196 F CB 0.777 39.709 39.000 -0.113 0.000 1.214 196 F HN 0.074 nan 8.300 nan 0.000 0.518 197 V N 0.633 120.654 119.914 0.178 0.000 2.963 197 V HA 0.111 4.231 4.120 -0.001 0.000 0.306 197 V C 0.782 176.916 176.094 0.068 0.000 1.077 197 V CA -0.683 61.669 62.300 0.086 0.000 1.124 197 V CB 0.744 32.608 31.823 0.068 0.000 0.987 197 V HN 0.962 nan 8.190 nan 0.000 0.487 198 K N 1.807 122.222 120.400 0.024 0.000 2.305 198 K HA 0.134 4.453 4.320 -0.001 0.000 0.199 198 K C 0.629 177.219 176.600 -0.016 0.000 1.047 198 K CA 0.817 57.102 56.287 -0.003 0.000 0.976 198 K CB -0.104 32.388 32.500 -0.013 0.000 0.765 198 K HN 0.924 nan 8.250 nan 0.000 0.474 199 T N -1.865 112.683 114.554 -0.010 0.000 2.896 199 T HA 0.518 4.868 4.350 -0.001 0.000 0.297 199 T C -0.677 174.012 174.700 -0.018 0.000 1.108 199 T CA -0.908 61.177 62.100 -0.025 0.000 1.004 199 T CB 2.086 70.939 68.868 -0.025 0.000 1.159 199 T HN 0.006 nan 8.240 nan 0.000 0.499 200 S N 1.910 117.589 115.700 -0.035 0.000 2.607 200 S HA 0.722 5.191 4.470 -0.001 0.000 0.303 200 S C -2.725 171.857 174.600 -0.030 0.000 1.086 200 S CA -1.308 56.877 58.200 -0.026 0.000 0.995 200 S CB 1.375 64.552 63.200 -0.037 0.000 1.084 200 S HN 0.649 nan 8.310 nan 0.000 0.507 201 P HA 0.342 nan 4.420 nan 0.000 0.266 201 P C 0.644 177.913 177.300 -0.052 0.000 1.195 201 P CA 1.125 64.213 63.100 -0.021 0.000 0.768 201 P CB 0.090 31.796 31.700 0.009 0.000 0.838 202 G N 1.591 110.323 108.800 -0.114 0.000 2.508 202 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.220 202 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.220 202 G C -1.444 173.254 174.900 -0.336 0.000 1.287 202 G CA -0.748 44.205 45.100 -0.244 0.000 0.916 202 G HN 0.365 nan 8.290 nan 0.000 0.574 203 Y N 1.522 121.765 120.300 -0.095 0.000 2.328 203 Y HA 0.665 5.215 4.550 -0.001 0.000 0.337 203 Y C 0.620 176.372 175.900 -0.247 0.000 1.008 203 Y CA -0.248 57.697 58.100 -0.258 0.000 1.129 203 Y CB 1.850 40.150 38.460 -0.266 0.000 1.185 203 Y HN 0.665 nan 8.280 nan 0.000 0.476 204 E N 3.669 123.762 120.200 -0.178 0.000 2.199 204 E HA 0.567 4.916 4.350 -0.001 0.000 0.265 204 E C -1.950 174.510 176.600 -0.233 0.000 0.882 204 E CA -0.828 55.475 56.400 -0.161 0.000 0.759 204 E CB 1.021 30.638 29.700 -0.139 0.000 1.148 204 E HN 0.607 nan 8.360 nan 0.000 0.412 205 L N 3.345 124.433 121.223 -0.226 0.000 2.313 205 L HA 0.541 4.881 4.340 -0.001 0.000 0.283 205 L C -0.195 176.562 176.870 -0.187 0.000 1.013 205 L CA -0.270 54.410 54.840 -0.267 0.000 0.816 205 L CB 2.094 43.891 42.059 -0.436 0.000 1.236 205 L HN 0.488 nan 8.230 nan 0.000 0.419 206 T N 1.539 115.994 114.554 -0.165 0.000 3.435 206 T HA 0.692 5.041 4.350 -0.001 0.000 0.344 206 T C -1.186 173.440 174.700 -0.124 0.000 1.211 206 T CA -0.078 61.940 62.100 -0.136 0.000 1.104 206 T CB 0.824 69.626 68.868 -0.108 0.000 1.196 206 T HN 0.865 nan 8.240 nan 0.000 0.471 207 S N 1.863 117.485 115.700 -0.130 0.000 2.636 207 S HA 0.448 4.918 4.470 -0.001 0.000 0.266 207 S C 0.910 175.446 174.600 -0.107 0.000 1.147 207 S CA 0.072 58.210 58.200 -0.103 0.000 0.815 207 S CB 0.709 63.856 63.200 -0.090 0.000 1.119 207 S HN 1.065 nan 8.310 nan 0.000 0.470 208 T N -1.585 112.922 114.554 -0.078 0.000 3.118 208 T HA 0.135 4.485 4.350 -0.001 0.000 0.260 208 T C 1.283 175.940 174.700 -0.073 0.000 1.139 208 T CA 1.273 63.331 62.100 -0.069 0.000 1.085 208 T CB -0.884 67.957 68.868 -0.046 0.000 0.934 208 T HN 1.129 nan 8.240 nan 0.000 0.518 209 T N -1.640 112.866 114.554 -0.080 0.000 3.043 209 T HA 0.324 4.673 4.350 -0.001 0.000 0.272 209 T C 1.397 176.039 174.700 -0.097 0.000 0.990 209 T CA -0.344 61.716 62.100 -0.068 0.000 0.897 209 T CB -0.131 68.716 68.868 -0.035 0.000 1.111 209 T HN 0.158 nan 8.240 nan 0.000 0.529 210 L N 3.605 124.724 121.223 -0.172 0.000 2.127 210 L HA -0.036 4.303 4.340 -0.001 0.000 0.211 210 L C 1.887 178.503 176.870 -0.423 0.000 1.089 210 L CA 2.130 56.810 54.840 -0.266 0.000 0.757 210 L CB -0.920 40.908 42.059 -0.384 0.000 0.899 210 L HN 0.487 nan 8.230 nan 0.000 0.434 211 N N -0.918 117.529 118.700 -0.421 0.000 2.453 211 N HA -0.198 4.541 4.740 -0.001 0.000 0.183 211 N C 1.320 176.845 175.510 0.026 0.000 1.041 211 N CA 1.310 54.192 53.050 -0.280 0.000 0.900 211 N CB -0.531 37.880 38.487 -0.126 0.000 0.961 211 N HN 0.417 nan 8.380 nan 0.000 0.443 212 K N -0.450 119.951 120.400 0.002 0.000 2.374 212 K HA 0.036 4.356 4.320 -0.001 0.000 0.196 212 K C -0.155 176.495 176.600 0.083 0.000 1.023 212 K CA -0.175 56.143 56.287 0.051 0.000 1.103 212 K CB 0.234 32.747 32.500 0.021 0.000 0.848 212 K HN 0.246 nan 8.250 nan 0.000 0.528 213 D N 1.412 121.882 120.400 0.117 0.000 2.371 213 D HA -0.034 4.606 4.640 -0.001 0.000 0.256 213 D C 1.027 177.428 176.300 0.169 0.000 1.193 213 D CA 0.121 54.219 54.000 0.164 0.000 0.881 213 D CB 1.330 42.287 40.800 0.261 0.000 1.143 213 D HN 0.118 nan 8.370 nan 0.000 0.473 214 S N 2.575 118.322 115.700 0.079 0.000 2.374 214 S HA -0.215 4.254 4.470 -0.001 0.000 0.227 214 S C 1.765 176.336 174.600 -0.048 0.000 1.037 214 S CA 1.550 59.760 58.200 0.017 0.000 1.024 214 S CB -0.437 62.752 63.200 -0.017 0.000 0.861 214 S HN 0.570 nan 8.310 nan 0.000 0.456 215 T N 1.493 115.979 114.554 -0.113 0.000 2.777 215 T HA 0.043 4.393 4.350 -0.001 0.000 0.266 215 T C 1.281 175.821 174.700 -0.265 0.000 1.040 215 T CA 1.293 63.165 62.100 -0.380 0.000 1.141 215 T CB -0.572 67.838 68.868 -0.762 0.000 0.868 215 T HN 0.473 nan 8.240 nan 0.000 0.444 216 F N 2.178 122.114 119.950 -0.023 0.000 2.134 216 F HA -0.075 4.451 4.527 -0.001 0.000 0.299 216 F C 2.137 177.970 175.800 0.054 0.000 1.097 216 F CA 1.304 59.415 58.000 0.185 0.000 1.264 216 F CB -0.165 38.993 39.000 0.264 0.000 1.001 216 F HN -0.013 nan 8.300 nan 0.000 0.479 217 K N 0.267 120.725 120.400 0.096 0.000 2.057 217 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 217 K C 2.065 178.596 176.600 -0.116 0.000 1.049 217 K CA 1.873 58.158 56.287 -0.003 0.000 0.931 217 K CB -0.222 32.318 32.500 0.067 0.000 0.714 217 K HN 0.271 nan 8.250 nan 0.000 0.440 218 K N 0.603 120.914 120.400 -0.148 0.000 2.097 218 K HA -0.132 4.188 4.320 -0.001 0.000 0.205 218 K C 2.105 178.590 176.600 -0.192 0.000 1.050 218 K CA 0.837 57.021 56.287 -0.173 0.000 0.938 218 K CB -0.143 32.212 32.500 -0.241 0.000 0.718 218 K HN 0.019 nan 8.250 nan 0.000 0.442 219 L N 1.806 122.854 121.223 -0.291 0.000 2.056 219 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 219 L C 1.865 178.637 176.870 -0.163 0.000 1.078 219 L CA 1.947 56.639 54.840 -0.246 0.000 0.749 219 L CB -0.523 41.410 42.059 -0.210 0.000 0.901 219 L HN 0.097 nan 8.230 nan 0.000 0.433 220 D N -1.371 118.832 120.400 -0.327 0.000 2.104 220 D HA -0.221 4.418 4.640 -0.001 0.000 0.194 220 D C 2.324 178.609 176.300 -0.025 0.000 0.994 220 D CA 1.475 55.315 54.000 -0.267 0.000 0.830 220 D CB -0.073 40.480 40.800 -0.411 0.000 0.959 220 D HN 0.400 nan 8.370 nan 0.000 0.452 221 S N -1.512 114.185 115.700 -0.005 0.000 2.383 221 S HA -0.147 4.322 4.470 -0.001 0.000 0.227 221 S C 1.890 176.392 174.600 -0.165 0.000 1.026 221 S CA 0.654 58.873 58.200 0.033 0.000 0.981 221 S CB -0.761 62.420 63.200 -0.030 0.000 0.818 221 S HN 0.378 nan 8.310 nan 0.000 0.472 222 F N 2.106 121.935 119.950 -0.202 0.000 2.250 222 F HA -0.021 4.506 4.527 -0.001 0.000 0.301 222 F C 1.697 177.410 175.800 -0.146 0.000 1.077 222 F CA 1.190 59.075 58.000 -0.191 0.000 1.348 222 F CB -0.246 38.661 39.000 -0.154 0.000 1.040 222 F HN 0.200 nan 8.300 nan 0.000 0.509 223 L N -0.306 120.960 121.223 0.072 0.000 2.127 223 L HA -0.251 4.088 4.340 -0.001 0.000 0.211 223 L C 1.744 178.602 176.870 -0.019 0.000 1.089 223 L CA 1.614 56.480 54.840 0.043 0.000 0.757 223 L CB -0.824 41.261 42.059 0.043 0.000 0.899 223 L HN 0.389 nan 8.230 nan 0.000 0.434 224 H N -2.036 116.945 119.070 -0.150 0.000 2.469 224 H HA 0.300 4.856 4.556 -0.001 0.000 0.286 224 H C 0.405 175.623 175.328 -0.185 0.000 1.106 224 H CA -0.117 55.843 56.048 -0.147 0.000 1.055 224 H CB -0.396 29.304 29.762 -0.103 0.000 1.618 224 H HN 0.165 nan 8.280 nan 0.000 0.559 225 S N 0.513 115.902 115.700 -0.519 0.000 2.693 225 S HA 0.588 5.058 4.470 -0.001 0.000 0.276 225 S C -0.130 174.230 174.600 -0.400 0.000 1.192 225 S CA -0.461 57.428 58.200 -0.519 0.000 0.994 225 S CB 2.206 65.016 63.200 -0.650 0.000 1.012 225 S HN 0.267 nan 8.310 nan 0.000 0.550 226 T N 1.489 115.864 114.554 -0.297 0.000 2.921 226 T HA 0.475 4.824 4.350 -0.001 0.000 0.297 226 T C -1.407 173.192 174.700 -0.168 0.000 1.013 226 T CA -0.502 61.474 62.100 -0.207 0.000 0.990 226 T CB 1.009 69.798 68.868 -0.132 0.000 1.023 226 T HN 0.729 nan 8.240 nan 0.000 0.447 227 D N 0.895 121.214 120.400 -0.135 0.000 2.723 227 D HA -0.124 4.516 4.640 -0.001 0.000 0.236 227 D C -0.419 175.840 176.300 -0.068 0.000 1.138 227 D CA 0.590 54.542 54.000 -0.079 0.000 0.676 227 D CB -1.127 39.638 40.800 -0.057 0.000 1.069 227 D HN 0.307 nan 8.370 nan 0.000 0.430 228 V N 0.999 120.858 119.914 -0.092 0.000 2.495 228 V HA 0.259 4.379 4.120 -0.001 0.000 0.298 228 V C 0.663 176.863 176.094 0.176 0.000 1.031 228 V CA -0.990 61.307 62.300 -0.005 0.000 0.871 228 V CB 2.097 33.874 31.823 -0.078 0.000 0.988 228 V HN 0.129 nan 8.190 nan 0.000 0.432 229 N N 2.728 121.518 118.700 0.150 0.000 2.497 229 N HA 0.080 4.820 4.740 -0.001 0.000 0.271 229 N C 0.854 176.473 175.510 0.182 0.000 1.142 229 N CA -0.180 52.965 53.050 0.157 0.000 0.965 229 N CB 1.393 39.923 38.487 0.072 0.000 1.077 229 N HN 0.701 nan 8.380 nan 0.000 0.462 230 I N 4.067 124.704 120.570 0.112 0.000 2.567 230 I HA -0.242 3.928 4.170 -0.001 0.000 0.257 230 I C 1.462 177.524 176.117 -0.092 0.000 1.184 230 I CA 1.163 62.357 61.300 -0.177 0.000 1.451 230 I CB -0.424 37.462 38.000 -0.191 0.000 1.089 230 I HN 0.671 nan 8.210 nan 0.000 0.441 231 N N -0.648 118.047 118.700 -0.008 0.000 2.573 231 N HA -0.157 4.583 4.740 -0.001 0.000 0.187 231 N C 1.513 176.996 175.510 -0.046 0.000 1.107 231 N CA 1.372 54.422 53.050 -0.000 0.000 0.918 231 N CB -1.481 37.014 38.487 0.013 0.000 0.966 231 N HN 0.510 nan 8.380 nan 0.000 0.448 232 T N -3.693 110.824 114.554 -0.063 0.000 3.023 232 T HA 0.096 4.445 4.350 -0.001 0.000 0.266 232 T C 1.595 176.184 174.700 -0.184 0.000 1.093 232 T CA 0.518 62.570 62.100 -0.081 0.000 1.129 232 T CB -0.396 68.455 68.868 -0.029 0.000 0.899 232 T HN 0.035 nan 8.240 nan 0.000 0.491 233 V N -0.636 119.086 119.914 -0.320 0.000 2.575 233 V HA 0.345 4.464 4.120 -0.001 0.000 0.242 233 V C 0.409 176.011 176.094 -0.820 0.000 1.045 233 V CA 0.443 62.355 62.300 -0.646 0.000 1.065 233 V CB -0.319 30.930 31.823 -0.956 0.000 0.717 233 V HN 0.475 nan 8.190 nan 0.000 0.467 234 F N 0.262 120.093 119.950 -0.199 0.000 2.451 234 F HA 0.411 4.937 4.527 -0.001 0.000 0.367 234 F C -1.848 173.883 175.800 -0.114 0.000 1.100 234 F CA -1.831 56.069 58.000 -0.167 0.000 1.171 234 F CB 1.097 40.003 39.000 -0.156 0.000 1.405 234 F HN 0.029 nan 8.300 nan 0.000 0.482 235 P HA -0.168 nan 4.420 nan 0.000 0.217 235 P C 1.906 179.220 177.300 0.023 0.000 1.148 235 P CA 1.474 64.577 63.100 0.006 0.000 0.828 235 P CB 0.277 31.965 31.700 -0.020 0.000 0.783 236 G N 0.785 109.608 108.800 0.040 0.000 2.446 236 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 236 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 236 G C 0.816 175.721 174.900 0.010 0.000 1.168 236 G CA 0.551 45.662 45.100 0.018 0.000 0.771 236 G HN 0.369 nan 8.290 nan 0.000 0.551 237 I N -0.316 120.266 120.570 0.020 0.000 3.332 237 I HA 0.419 4.588 4.170 -0.001 0.000 0.280 237 I C 1.260 177.381 176.117 0.006 0.000 1.285 237 I CA -0.348 60.952 61.300 0.001 0.000 1.347 237 I CB -0.126 37.873 38.000 -0.001 0.000 1.353 237 I HN 0.127 nan 8.210 nan 0.000 0.611 238 G N 1.485 110.286 108.800 0.002 0.000 2.525 238 G HA2 0.103 4.062 3.960 -0.001 0.000 0.276 238 G HA3 0.103 4.062 3.960 -0.001 0.000 0.276 238 G C -0.062 174.844 174.900 0.010 0.000 1.388 238 G CA -0.089 45.013 45.100 0.005 0.000 1.050 238 G HN 0.853 nan 8.290 nan 0.000 0.520 239 D N -0.775 119.631 120.400 0.010 0.000 2.398 239 D HA 0.071 4.711 4.640 -0.001 0.000 0.210 239 D C 0.758 177.068 176.300 0.015 0.000 1.094 239 D CA 0.036 54.043 54.000 0.012 0.000 0.839 239 D CB 0.340 41.145 40.800 0.009 0.000 0.963 239 D HN 0.213 nan 8.370 nan 0.000 0.506 240 N N 0.495 119.204 118.700 0.015 0.000 2.328 240 N HA 0.083 4.823 4.740 -0.001 0.000 0.247 240 N C -0.532 174.990 175.510 0.021 0.000 1.165 240 N CA 0.024 53.085 53.050 0.017 0.000 0.873 240 N CB 1.981 40.476 38.487 0.014 0.000 1.125 240 N HN -0.048 nan 8.380 nan 0.000 0.513 241 V N 2.136 122.064 119.914 0.023 0.000 2.383 241 V HA 0.177 4.296 4.120 -0.001 0.000 0.275 241 V C 0.477 176.596 176.094 0.041 0.000 1.036 241 V CA -0.672 61.644 62.300 0.026 0.000 0.889 241 V CB 0.954 32.788 31.823 0.018 0.000 0.985 241 V HN 0.213 nan 8.190 nan 0.000 0.459 242 K N 3.016 123.443 120.400 0.045 0.000 2.123 242 K HA 0.860 5.180 4.320 -0.001 0.000 0.248 242 K C -0.360 176.286 176.600 0.077 0.000 0.969 242 K CA -0.573 55.750 56.287 0.061 0.000 0.882 242 K CB 1.907 34.436 32.500 0.048 0.000 1.080 242 K HN 0.640 nan 8.250 nan 0.000 0.441 243 T N -1.815 112.805 114.554 0.110 0.000 2.903 243 T HA 0.535 4.884 4.350 -0.001 0.000 0.299 243 T C -0.650 174.126 174.700 0.127 0.000 1.093 243 T CA -0.870 61.314 62.100 0.141 0.000 1.002 243 T CB 1.607 70.626 68.868 0.250 0.000 1.127 243 T HN 0.791 nan 8.240 nan 0.000 0.488 244 T N -1.137 113.486 114.554 0.114 0.000 2.909 244 T HA 0.711 5.060 4.350 -0.001 0.000 0.299 244 T C -1.014 173.741 174.700 0.093 0.000 1.073 244 T CA -0.796 61.352 62.100 0.081 0.000 0.999 244 T CB 1.556 70.458 68.868 0.056 0.000 1.098 244 T HN 0.700 nan 8.240 nan 0.000 0.477 245 V N 1.900 121.851 119.914 0.062 0.000 2.487 245 V HA 0.434 4.554 4.120 -0.001 0.000 0.298 245 V C -0.818 175.286 176.094 0.017 0.000 1.028 245 V CA -0.774 61.556 62.300 0.051 0.000 0.860 245 V CB 1.654 33.496 31.823 0.031 0.000 0.991 245 V HN 0.986 nan 8.190 nan 0.000 0.427 246 D N 3.529 123.938 120.400 0.016 0.000 2.380 246 D HA 0.332 4.971 4.640 -0.001 0.000 0.230 246 D C 0.137 176.407 176.300 -0.050 0.000 1.154 246 D CA -0.229 53.778 54.000 0.011 0.000 0.859 246 D CB 0.714 41.548 40.800 0.057 0.000 1.045 246 D HN 0.367 nan 8.370 nan 0.000 0.495 247 Q N 3.010 122.779 119.800 -0.053 0.000 2.392 247 Q HA 0.221 4.561 4.340 -0.001 0.000 0.262 247 Q C -2.032 173.898 176.000 -0.118 0.000 1.003 247 Q CA -1.375 54.366 55.803 -0.103 0.000 0.888 247 Q CB 0.207 28.910 28.738 -0.060 0.000 1.260 247 Q HN 0.387 nan 8.270 nan 0.000 0.435 248 P HA 0.175 nan 4.420 nan 0.000 0.280 248 P C -0.707 176.566 177.300 -0.044 0.000 1.244 248 P CA -0.288 62.708 63.100 -0.174 0.000 0.784 248 P CB 0.977 32.429 31.700 -0.414 0.000 0.913 249 K N 1.175 121.569 120.400 -0.010 0.000 2.382 249 K HA 0.043 4.363 4.320 -0.001 0.000 0.275 249 K C 1.750 178.314 176.600 -0.060 0.000 1.009 249 K CA 0.090 56.351 56.287 -0.044 0.000 0.970 249 K CB 0.360 32.791 32.500 -0.115 0.000 0.934 249 K HN 0.487 nan 8.250 nan 0.000 0.479 250 S N 3.570 119.280 115.700 0.017 0.000 2.374 250 S HA -0.181 4.289 4.470 -0.001 0.000 0.227 250 S C 1.751 176.422 174.600 0.118 0.000 1.037 250 S CA 1.224 59.466 58.200 0.070 0.000 1.024 250 S CB -0.535 62.724 63.200 0.099 0.000 0.861 250 S HN 0.920 nan 8.310 nan 0.000 0.456 251 W N 1.974 123.214 121.300 -0.099 0.000 2.402 251 W HA 0.063 4.722 4.660 -0.001 0.000 0.286 251 W C 1.476 178.055 176.519 0.099 0.000 1.221 251 W CA 0.284 57.562 57.345 -0.111 0.000 1.257 251 W CB -0.765 28.418 29.460 -0.462 0.000 1.120 251 W HN 0.295 nan 8.180 nan 0.000 0.551 252 L N 1.490 122.362 121.223 -0.586 0.000 2.156 252 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 252 L C 3.099 179.979 176.870 0.018 0.000 1.095 252 L CA 1.609 56.154 54.840 -0.492 0.000 0.770 252 L CB -0.890 40.821 42.059 -0.580 0.000 0.914 252 L HN 0.017 nan 8.230 nan 0.000 0.439 253 S N -0.062 115.690 115.700 0.087 0.000 2.368 253 S HA -0.210 4.260 4.470 -0.001 0.000 0.224 253 S C 1.978 176.736 174.600 0.263 0.000 1.029 253 S CA 1.089 59.377 58.200 0.147 0.000 0.988 253 S CB -0.282 62.977 63.200 0.097 0.000 0.838 253 S HN 0.404 nan 8.310 nan 0.000 0.462 254 F N 1.181 121.228 119.950 0.162 0.000 2.075 254 F HA 0.009 4.535 4.527 -0.001 0.000 0.297 254 F C 1.801 177.820 175.800 0.365 0.000 1.113 254 F CA 1.663 59.795 58.000 0.219 0.000 1.218 254 F CB -0.781 38.278 39.000 0.098 0.000 0.984 254 F HN 0.352 nan 8.300 nan 0.000 0.472 255 F N 0.909 121.218 119.950 0.598 0.000 2.146 255 F HA -0.057 4.470 4.527 -0.001 0.000 0.298 255 F C 2.483 178.478 175.800 0.325 0.000 1.096 255 F CA 2.088 60.416 58.000 0.546 0.000 1.275 255 F CB -0.744 38.588 39.000 0.554 0.000 1.008 255 F HN 0.143 nan 8.300 nan 0.000 0.480 256 T N -4.298 110.262 114.554 0.010 0.000 2.975 256 T HA 0.394 4.744 4.350 -0.001 0.000 0.261 256 T C 1.489 176.119 174.700 -0.116 0.000 0.984 256 T CA 0.480 62.286 62.100 -0.491 0.000 0.911 256 T CB 0.211 68.683 68.868 -0.661 0.000 1.127 256 T HN 0.564 nan 8.240 nan 0.000 0.514 257 G N 0.996 109.853 108.800 0.095 0.000 2.157 257 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.248 257 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.248 257 G C -0.132 174.858 174.900 0.151 0.000 0.979 257 G CA 0.004 45.191 45.100 0.144 0.000 0.650 257 G HN 0.758 nan 8.290 nan 0.000 0.529 258 Y N 1.660 121.922 120.300 -0.064 0.000 2.717 258 Y HA 0.358 4.907 4.550 -0.001 0.000 0.330 258 Y C 1.373 177.106 175.900 -0.278 0.000 1.217 258 Y CA 0.678 58.531 58.100 -0.413 0.000 1.506 258 Y CB 0.566 38.817 38.460 -0.348 0.000 1.268 258 Y HN 0.163 nan 8.280 nan 0.000 0.561 259 K N 4.214 124.229 120.400 -0.642 0.000 2.402 259 K HA 0.391 4.711 4.320 -0.001 0.000 0.204 259 K C 0.203 176.377 176.600 -0.709 0.000 1.056 259 K CA 0.448 56.429 56.287 -0.510 0.000 1.069 259 K CB 0.506 32.852 32.500 -0.257 0.000 0.888 259 K HN 0.955 nan 8.250 nan 0.000 0.546 260 G N 0.621 108.585 108.800 -1.393 0.000 2.392 260 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.677 260 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.677 260 G C -1.044 173.593 174.900 -0.437 0.000 1.334 260 G CA -1.078 43.430 45.100 -0.987 0.000 0.961 260 G HN -0.083 nan 8.290 nan 0.000 0.616 261 T N 0.581 115.073 114.554 -0.103 0.000 2.848 261 T HA 0.652 5.001 4.350 -0.001 0.000 0.285 261 T C 0.192 174.929 174.700 0.062 0.000 0.995 261 T CA -0.321 61.819 62.100 0.066 0.000 0.970 261 T CB 1.250 70.219 68.868 0.167 0.000 0.976 261 T HN 0.604 nan 8.240 nan 0.000 0.441 262 I N 2.602 123.223 120.570 0.085 0.000 2.359 262 I HA 0.351 4.521 4.170 -0.001 0.000 0.294 262 I C 0.244 176.416 176.117 0.091 0.000 0.987 262 I CA -0.585 60.782 61.300 0.111 0.000 1.225 262 I CB 1.639 39.721 38.000 0.137 0.000 1.366 262 I HN 0.479 nan 8.210 nan 0.000 0.466 263 T N 7.230 121.837 114.554 0.088 0.000 2.758 263 T HA 0.528 4.877 4.350 -0.001 0.000 0.285 263 T C -0.353 174.384 174.700 0.063 0.000 0.981 263 T CA -0.457 61.684 62.100 0.069 0.000 0.965 263 T CB 0.799 69.705 68.868 0.063 0.000 0.927 263 T HN 0.110 nan 8.240 nan 0.000 0.448 264 L N 3.696 124.944 121.223 0.041 0.000 2.295 264 L HA 0.561 4.900 4.340 -0.001 0.000 0.285 264 L C 0.525 177.412 176.870 0.028 0.000 1.035 264 L CA -0.085 54.771 54.840 0.027 0.000 0.806 264 L CB 1.474 43.527 42.059 -0.010 0.000 1.214 264 L HN 0.613 nan 8.230 nan 0.000 0.426 265 T N 1.469 116.042 114.554 0.032 0.000 2.879 265 T HA 0.209 4.559 4.350 -0.001 0.000 0.290 265 T C -0.979 173.737 174.700 0.027 0.000 0.993 265 T CA -0.628 61.490 62.100 0.031 0.000 0.975 265 T CB 1.525 70.415 68.868 0.036 0.000 0.981 265 T HN 0.444 nan 8.240 nan 0.000 0.439 266 D N 2.567 122.981 120.400 0.022 0.000 2.325 266 D HA 0.101 4.740 4.640 -0.001 0.000 0.251 266 D C 0.727 177.040 176.300 0.021 0.000 1.196 266 D CA -0.258 53.753 54.000 0.019 0.000 0.866 266 D CB 0.738 41.546 40.800 0.014 0.000 1.101 266 D HN 0.319 nan 8.370 nan 0.000 0.476 267 N N 3.208 121.921 118.700 0.021 0.000 2.519 267 N HA -0.107 4.633 4.740 -0.001 0.000 0.186 267 N C 0.954 176.475 175.510 0.018 0.000 1.062 267 N CA 0.661 53.723 53.050 0.021 0.000 0.910 267 N CB 0.410 38.909 38.487 0.020 0.000 0.958 267 N HN 0.441 nan 8.380 nan 0.000 0.445 268 K N -0.393 120.017 120.400 0.016 0.000 2.329 268 K HA 0.107 4.427 4.320 -0.001 0.000 0.198 268 K C 1.872 178.481 176.600 0.016 0.000 1.085 268 K CA 0.838 57.133 56.287 0.015 0.000 0.961 268 K CB -0.165 32.343 32.500 0.012 0.000 0.971 268 K HN 0.282 nan 8.250 nan 0.000 0.502 269 T N -2.419 112.145 114.554 0.017 0.000 3.014 269 T HA 0.129 4.478 4.350 -0.001 0.000 0.250 269 T C 0.840 175.555 174.700 0.024 0.000 1.060 269 T CA 0.461 62.572 62.100 0.019 0.000 1.040 269 T CB 0.152 69.030 68.868 0.016 0.000 0.971 269 T HN 0.006 nan 8.240 nan 0.000 0.497 270 S N 0.142 115.857 115.700 0.025 0.000 3.084 270 S HA -0.142 4.327 4.470 -0.001 0.000 0.277 270 S C 0.741 175.363 174.600 0.036 0.000 1.295 270 S CA 0.332 58.550 58.200 0.030 0.000 1.170 270 S CB -2.185 61.034 63.200 0.032 0.000 1.412 270 S HN 1.336 nan 8.310 nan 0.000 0.669 271 A N 0.580 123.419 122.820 0.032 0.000 2.483 271 A HA 0.492 4.811 4.320 -0.001 0.000 0.238 271 A C 0.401 178.006 177.584 0.035 0.000 1.070 271 A CA 0.612 52.670 52.037 0.035 0.000 0.770 271 A CB 0.270 19.282 19.000 0.020 0.000 1.008 271 A HN 0.496 nan 8.150 nan 0.000 0.497 272 Q N -0.713 119.115 119.800 0.047 0.000 2.421 272 Q HA 0.687 5.027 4.340 -0.001 0.000 0.280 272 Q C -1.013 175.017 176.000 0.050 0.000 1.085 272 Q CA -0.629 55.202 55.803 0.046 0.000 0.807 272 Q CB 2.600 31.371 28.738 0.055 0.000 1.405 272 Q HN 1.177 nan 8.270 nan 0.000 0.419 273 A N 0.654 123.498 122.820 0.039 0.000 2.589 273 A HA 0.743 5.062 4.320 -0.001 0.000 0.296 273 A C -0.968 176.641 177.584 0.043 0.000 1.062 273 A CA -0.629 51.433 52.037 0.042 0.000 0.686 273 A CB 1.672 20.678 19.000 0.010 0.000 1.282 273 A HN 0.618 nan 8.150 nan 0.000 0.404 274 T N -0.648 113.942 114.554 0.060 0.000 2.888 274 T HA 0.796 5.145 4.350 -0.001 0.000 0.284 274 T C -0.496 174.252 174.700 0.080 0.000 1.017 274 T CA -0.505 61.637 62.100 0.070 0.000 1.022 274 T CB 0.990 69.905 68.868 0.078 0.000 1.013 274 T HN 0.545 nan 8.240 nan 0.000 0.465 275 I N 2.119 122.745 120.570 0.093 0.000 2.468 275 I HA 0.287 4.457 4.170 -0.001 0.000 0.284 275 I C -0.247 175.949 176.117 0.131 0.000 1.038 275 I CA -0.794 60.578 61.300 0.120 0.000 1.083 275 I CB 1.982 40.065 38.000 0.138 0.000 1.223 275 I HN 0.598 nan 8.210 nan 0.000 0.443 276 Q N 4.861 124.757 119.800 0.160 0.000 2.245 276 Q HA 0.672 5.012 4.340 -0.001 0.000 0.256 276 Q C -1.030 175.054 176.000 0.141 0.000 0.942 276 Q CA -0.776 55.127 55.803 0.167 0.000 0.896 276 Q CB 3.221 32.136 28.738 0.295 0.000 1.272 276 Q HN 0.392 nan 8.270 nan 0.000 0.442 277 V N 2.784 122.670 119.914 -0.047 0.000 2.540 277 V HA 0.459 4.579 4.120 -0.001 0.000 0.302 277 V C -1.353 174.607 176.094 -0.223 0.000 1.035 277 V CA -0.788 61.511 62.300 -0.003 0.000 0.873 277 V CB 1.004 32.803 31.823 -0.040 0.000 0.992 277 V HN 0.630 nan 8.190 nan 0.000 0.428 278 Y N 1.653 122.035 120.300 0.138 0.000 2.406 278 Y HA 0.671 5.220 4.550 -0.001 0.000 0.340 278 Y C 0.373 176.342 175.900 0.115 0.000 0.975 278 Y CA -0.831 57.324 58.100 0.091 0.000 1.056 278 Y CB 2.491 40.961 38.460 0.017 0.000 1.210 278 Y HN 0.680 nan 8.280 nan 0.000 0.448 279 T N 1.300 115.980 114.554 0.210 0.000 2.848 279 T HA 0.562 4.912 4.350 -0.001 0.000 0.285 279 T C -3.069 171.704 174.700 0.122 0.000 0.995 279 T CA -2.588 59.616 62.100 0.174 0.000 0.970 279 T CB 2.119 71.088 68.868 0.168 0.000 0.976 279 T HN 0.264 nan 8.240 nan 0.000 0.441 280 P HA 0.255 nan 4.420 nan 0.000 0.271 280 P C -1.009 176.317 177.300 0.044 0.000 1.216 280 P CA -0.244 62.894 63.100 0.063 0.000 0.776 280 P CB 0.602 32.324 31.700 0.037 0.000 0.881 281 N N 1.203 119.924 118.700 0.035 0.000 2.697 281 N HA 0.236 4.975 4.740 -0.001 0.000 0.272 281 N C 0.812 176.260 175.510 -0.104 0.000 1.381 281 N CA -0.997 52.045 53.050 -0.013 0.000 0.797 281 N CB 0.381 38.897 38.487 0.049 0.000 1.523 281 N HN 0.211 nan 8.380 nan 0.000 0.518 282 I N -0.763 119.637 120.570 -0.283 0.000 2.423 282 I HA -0.221 3.948 4.170 -0.001 0.000 0.254 282 I C 0.502 176.342 176.117 -0.462 0.000 1.151 282 I CA 1.518 62.564 61.300 -0.424 0.000 1.421 282 I CB -0.067 37.564 38.000 -0.615 0.000 1.079 282 I HN 0.487 nan 8.210 nan 0.000 0.431 283 F N 0.366 120.211 119.950 -0.175 0.000 2.179 283 F HA -0.112 4.414 4.527 -0.001 0.000 0.292 283 F C 2.953 178.755 175.800 0.004 0.000 1.089 283 F CA 1.177 59.032 58.000 -0.242 0.000 1.295 283 F CB -1.225 37.254 39.000 -0.870 0.000 1.041 283 F HN 0.116 nan 8.300 nan 0.000 0.487 284 S N 0.359 116.175 115.700 0.193 0.000 2.402 284 S HA -0.158 4.312 4.470 -0.001 0.000 0.229 284 S C 1.827 176.562 174.600 0.224 0.000 1.021 284 S CA 0.832 59.175 58.200 0.238 0.000 0.974 284 S CB -0.622 62.675 63.200 0.162 0.000 0.800 284 S HN 0.350 nan 8.310 nan 0.000 0.484 285 K N -0.148 120.334 120.400 0.136 0.000 2.211 285 K HA -0.137 4.183 4.320 -0.001 0.000 0.204 285 K C 1.657 178.332 176.600 0.125 0.000 1.047 285 K CA 1.389 57.735 56.287 0.097 0.000 0.935 285 K CB -0.311 32.218 32.500 0.049 0.000 0.728 285 K HN 0.604 nan 8.250 nan 0.000 0.452 286 W N 1.148 122.434 121.300 -0.024 0.000 2.374 286 W HA -0.123 4.536 4.660 -0.001 0.000 0.288 286 W C 1.166 177.626 176.519 -0.099 0.000 1.218 286 W CA 1.274 58.604 57.345 -0.025 0.000 1.245 286 W CB 0.076 29.562 29.460 0.044 0.000 1.126 286 W HN -0.049 nan 8.180 nan 0.000 0.545 287 L N -2.348 118.744 121.223 -0.219 0.000 2.717 287 L HA 0.165 4.504 4.340 -0.001 0.000 0.239 287 L C 0.847 177.086 176.870 -1.053 0.000 1.086 287 L CA 0.011 54.401 54.840 -0.750 0.000 0.897 287 L CB -0.173 41.297 42.059 -0.981 0.000 1.214 287 L HN -0.258 nan 8.230 nan 0.000 0.508 288 F N 0.270 120.043 119.950 -0.294 0.000 2.683 288 F HA 0.524 5.051 4.527 -0.000 0.000 0.306 288 F C 1.257 176.943 175.800 -0.190 0.000 1.102 288 F CA -0.092 57.725 58.000 -0.305 0.000 1.244 288 F CB 0.535 39.315 39.000 -0.367 0.000 1.029 288 F HN 0.026 nan 8.300 nan 0.000 0.545 289 G N 1.137 109.913 108.800 -0.040 0.000 2.796 289 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.571 289 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.571 289 G C 0.162 175.063 174.900 0.003 0.000 1.370 289 G CA -0.503 44.580 45.100 -0.028 0.000 0.856 289 G HN 0.372 nan 8.290 nan 0.000 0.538 290 E N 0.236 120.429 120.200 -0.011 0.000 2.465 290 E HA 0.143 4.493 4.350 -0.001 0.000 0.195 290 E C 0.712 177.301 176.600 -0.018 0.000 1.028 290 E CA 0.169 56.564 56.400 -0.009 0.000 0.899 290 E CB 0.364 30.056 29.700 -0.014 0.000 1.032 290 E HN 0.519 nan 8.360 nan 0.000 0.468 291 Q N 1.573 121.358 119.800 -0.025 0.000 2.306 291 Q HA 0.335 4.674 4.340 -0.001 0.000 0.265 291 Q C -2.426 173.554 176.000 -0.035 0.000 1.022 291 Q CA -2.399 53.376 55.803 -0.047 0.000 0.853 291 Q CB 1.788 30.487 28.738 -0.066 0.000 1.327 291 Q HN -0.027 nan 8.270 nan 0.000 0.449 292 P HA 0.176 nan 4.420 nan 0.000 0.274 292 P C -1.048 176.246 177.300 -0.011 0.000 1.246 292 P CA -0.211 62.880 63.100 -0.014 0.000 0.795 292 P CB 0.992 32.593 31.700 -0.164 0.000 1.006 293 R N -0.029 120.547 120.500 0.128 0.000 2.698 293 R HA 0.665 5.005 4.340 -0.001 0.000 0.275 293 R C -1.268 175.181 176.300 0.247 0.000 1.001 293 R CA -1.013 55.150 56.100 0.105 0.000 0.896 293 R CB 2.241 32.556 30.300 0.025 0.000 1.218 293 R HN 0.167 nan 8.270 nan 0.000 0.462 294 V N 3.825 123.820 119.914 0.135 0.000 2.525 294 V HA 0.495 4.614 4.120 -0.001 0.000 0.299 294 V C -0.573 175.567 176.094 0.077 0.000 1.034 294 V CA -0.608 61.788 62.300 0.160 0.000 0.863 294 V CB 1.906 33.783 31.823 0.092 0.000 0.999 294 V HN 0.598 nan 8.190 nan 0.000 0.423 295 I N 5.974 126.631 120.570 0.146 0.000 2.389 295 I HA 0.527 4.697 4.170 -0.001 0.000 0.288 295 I C -0.720 175.466 176.117 0.115 0.000 0.999 295 I CA -0.359 61.001 61.300 0.100 0.000 1.129 295 I CB 1.762 39.834 38.000 0.120 0.000 1.288 295 I HN 0.423 nan 8.210 nan 0.000 0.444 296 I N 6.429 127.066 120.570 0.112 0.000 2.389 296 I HA 0.380 4.549 4.170 -0.001 0.000 0.288 296 I C -0.592 175.618 176.117 0.155 0.000 0.999 296 I CA -0.480 60.908 61.300 0.146 0.000 1.129 296 I CB 1.589 39.692 38.000 0.170 0.000 1.288 296 I HN 0.524 nan 8.210 nan 0.000 0.444 297 Q N 7.669 127.537 119.800 0.113 0.000 2.323 297 Q HA 0.449 4.788 4.340 -0.001 0.000 0.271 297 Q C -2.611 173.453 176.000 0.105 0.000 1.048 297 Q CA -1.876 53.979 55.803 0.087 0.000 0.792 297 Q CB 2.988 31.768 28.738 0.071 0.000 1.280 297 Q HN 0.330 nan 8.270 nan 0.000 0.441 298 P HA 0.112 nan 4.420 nan 0.000 0.278 298 P C -0.248 177.185 177.300 0.221 0.000 1.238 298 P CA -0.012 63.165 63.100 0.128 0.000 0.794 298 P CB 1.136 32.843 31.700 0.012 0.000 0.955 299 G N 1.577 110.489 108.800 0.187 0.000 2.588 299 G HA2 0.110 4.069 3.960 -0.001 0.000 0.278 299 G HA3 0.110 4.069 3.960 -0.001 0.000 0.278 299 G C 0.906 175.965 174.900 0.265 0.000 1.307 299 G CA -0.374 44.834 45.100 0.180 0.000 1.016 299 G HN 0.614 nan 8.290 nan 0.000 0.503 300 Q N -1.440 118.450 119.800 0.151 0.000 2.331 300 Q HA 0.016 4.356 4.340 -0.001 0.000 0.203 300 Q C 1.182 177.267 176.000 0.141 0.000 0.944 300 Q CA 0.962 56.822 55.803 0.095 0.000 0.892 300 Q CB -0.589 28.167 28.738 0.029 0.000 0.983 300 Q HN 0.498 nan 8.270 nan 0.000 0.482 301 T N -0.166 114.469 114.554 0.134 0.000 2.900 301 T HA 0.254 4.603 4.350 -0.001 0.000 0.307 301 T C -0.084 174.700 174.700 0.139 0.000 1.065 301 T CA -0.878 61.288 62.100 0.110 0.000 1.105 301 T CB 0.866 69.781 68.868 0.078 0.000 0.979 301 T HN -0.038 nan 8.240 nan 0.000 0.544 302 K N 1.594 122.057 120.400 0.105 0.000 2.469 302 K HA 0.125 4.444 4.320 -0.001 0.000 0.274 302 K C 1.100 177.739 176.600 0.064 0.000 0.983 302 K CA 0.530 56.874 56.287 0.094 0.000 0.974 302 K CB -0.132 32.407 32.500 0.065 0.000 0.913 302 K HN 0.867 nan 8.250 nan 0.000 0.493 303 E N -0.397 119.827 120.200 0.040 0.000 3.916 303 E HA -0.300 4.050 4.350 -0.001 0.000 0.331 303 E C 0.778 177.373 176.600 -0.008 0.000 0.729 303 E CA 0.997 57.401 56.400 0.007 0.000 1.222 303 E CB -1.318 28.390 29.700 0.013 0.000 1.633 303 E HN 0.569 nan 8.360 nan 0.000 0.437 304 S N 0.263 115.969 115.700 0.010 0.000 2.382 304 S HA -0.083 4.387 4.470 -0.001 0.000 0.228 304 S C 1.764 176.319 174.600 -0.074 0.000 1.027 304 S CA 1.192 59.396 58.200 0.007 0.000 0.991 304 S CB -0.097 63.161 63.200 0.097 0.000 0.823 304 S HN 0.395 nan 8.310 nan 0.000 0.469 305 I N 1.714 122.147 120.570 -0.227 0.000 2.208 305 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 305 I C 1.535 177.607 176.117 -0.075 0.000 1.097 305 I CA 1.607 62.739 61.300 -0.280 0.000 1.363 305 I CB -0.143 37.564 38.000 -0.488 0.000 1.051 305 I HN 0.181 nan 8.210 nan 0.000 0.413 306 D N 0.484 120.847 120.400 -0.061 0.000 2.144 306 D HA -0.166 4.474 4.640 -0.001 0.000 0.200 306 D C 2.007 178.290 176.300 -0.027 0.000 0.978 306 D CA 1.046 55.029 54.000 -0.027 0.000 0.833 306 D CB -0.177 40.607 40.800 -0.027 0.000 0.961 306 D HN 0.320 nan 8.370 nan 0.000 0.470 307 L N 1.262 122.466 121.223 -0.031 0.000 2.027 307 L HA -0.054 4.285 4.340 -0.001 0.000 0.206 307 L C 2.190 179.022 176.870 -0.063 0.000 1.074 307 L CA 1.727 56.539 54.840 -0.046 0.000 0.745 307 L CB -0.769 41.270 42.059 -0.033 0.000 0.898 307 L HN -0.057 nan 8.230 nan 0.000 0.433 308 A N -0.456 122.360 122.820 -0.007 0.000 1.902 308 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 308 A C 2.445 180.032 177.584 0.005 0.000 1.181 308 A CA 1.766 53.833 52.037 0.049 0.000 0.623 308 A CB -1.186 17.930 19.000 0.193 0.000 0.818 308 A HN 0.579 nan 8.150 nan 0.000 0.443 309 A N -0.191 122.651 122.820 0.036 0.000 1.933 309 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 309 A C 2.108 179.633 177.584 -0.097 0.000 1.175 309 A CA 1.807 53.801 52.037 -0.072 0.000 0.628 309 A CB -0.404 18.639 19.000 0.072 0.000 0.814 309 A HN 0.552 nan 8.150 nan 0.000 0.444 310 K N -0.325 120.023 120.400 -0.087 0.000 2.057 310 K HA -0.040 4.279 4.320 -0.001 0.000 0.207 310 K C 2.350 178.871 176.600 -0.131 0.000 1.049 310 K CA 1.087 57.318 56.287 -0.092 0.000 0.931 310 K CB -0.326 32.126 32.500 -0.081 0.000 0.714 310 K HN 0.434 nan 8.250 nan 0.000 0.440 311 A N 1.617 124.272 122.820 -0.275 0.000 1.877 311 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 311 A C 2.395 179.919 177.584 -0.101 0.000 1.186 311 A CA 1.939 53.623 52.037 -0.590 0.000 0.620 311 A CB -0.765 17.699 19.000 -0.893 0.000 0.822 311 A HN 0.338 nan 8.150 nan 0.000 0.443 312 A N -0.261 122.526 122.820 -0.054 0.000 1.902 312 A HA 0.175 4.495 4.320 -0.001 0.000 0.217 312 A C 2.438 180.212 177.584 0.316 0.000 1.181 312 A CA 2.016 54.099 52.037 0.076 0.000 0.623 312 A CB -0.922 17.833 19.000 -0.409 0.000 0.818 312 A HN 1.106 nan 8.150 nan 0.000 0.443 313 A N -0.503 122.416 122.820 0.165 0.000 2.066 313 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 313 A C 1.540 179.187 177.584 0.105 0.000 1.157 313 A CA 1.553 53.611 52.037 0.036 0.000 0.670 313 A CB -0.410 18.467 19.000 -0.206 0.000 0.804 313 A HN 0.410 nan 8.150 nan 0.000 0.453 314 D N -1.043 119.458 120.400 0.169 0.000 2.312 314 D HA 0.050 4.689 4.640 -0.001 0.000 0.211 314 D C -0.132 176.236 176.300 0.114 0.000 0.964 314 D CA 0.392 54.474 54.000 0.137 0.000 0.877 314 D CB -0.152 40.782 40.800 0.223 0.000 0.924 314 D HN 0.408 nan 8.370 nan 0.000 0.515 315 F N 0.166 120.206 119.950 0.150 0.000 2.418 315 F HA 0.070 4.597 4.527 -0.001 0.000 0.341 315 F C 1.930 177.782 175.800 0.087 0.000 1.120 315 F CA -0.203 57.875 58.000 0.130 0.000 1.232 315 F CB 1.367 40.456 39.000 0.147 0.000 1.175 315 F HN -0.291 nan 8.300 nan 0.000 0.569 316 S N 1.229 117.076 115.700 0.246 0.000 2.387 316 S HA -0.104 4.365 4.470 -0.001 0.000 0.226 316 S C 1.197 175.897 174.600 0.167 0.000 1.026 316 S CA 0.640 58.932 58.200 0.153 0.000 0.972 316 S CB -0.216 63.046 63.200 0.102 0.000 0.814 316 S HN 0.605 nan 8.310 nan 0.000 0.477 317 S N 2.819 118.645 115.700 0.210 0.000 2.558 317 S HA 0.238 4.708 4.470 -0.001 0.000 0.288 317 S C -2.300 172.364 174.600 0.107 0.000 1.318 317 S CA -1.254 57.022 58.200 0.126 0.000 1.056 317 S CB 0.474 63.730 63.200 0.094 0.000 0.853 317 S HN 0.386 nan 8.310 nan 0.000 0.505 318 P HA 0.217 nan 4.420 nan 0.000 0.276 318 P C -0.890 176.371 177.300 -0.065 0.000 1.261 318 P CA -0.571 62.568 63.100 0.065 0.000 0.800 318 P CB 0.499 32.234 31.700 0.059 0.000 1.066 319 V N 2.265 122.087 119.914 -0.154 0.000 2.432 319 V HA 0.075 4.194 4.120 -0.001 0.000 0.275 319 V C 1.820 177.688 176.094 -0.376 0.000 1.043 319 V CA 0.137 62.172 62.300 -0.442 0.000 0.925 319 V CB 0.749 31.982 31.823 -0.984 0.000 0.985 319 V HN 0.614 nan 8.190 nan 0.000 0.466 320 K N 4.640 124.856 120.400 -0.306 0.000 2.076 320 K HA 0.064 4.383 4.320 -0.001 0.000 0.204 320 K C 0.493 176.967 176.600 -0.211 0.000 1.051 320 K CA 1.310 57.478 56.287 -0.198 0.000 0.949 320 K CB 0.219 32.628 32.500 -0.152 0.000 0.726 320 K HN 0.725 nan 8.250 nan 0.000 0.443 321 N N -0.503 118.004 118.700 -0.322 0.000 2.264 321 N HA 0.223 4.963 4.740 -0.001 0.000 0.288 321 N C -1.433 173.844 175.510 -0.387 0.000 1.094 321 N CA -0.470 52.440 53.050 -0.233 0.000 0.817 321 N CB 1.409 39.824 38.487 -0.120 0.000 1.604 321 N HN -0.115 nan 8.380 nan 0.000 0.473 322 F N 0.671 120.577 119.950 -0.073 0.000 2.482 322 F HA 0.489 5.015 4.527 -0.001 0.000 0.331 322 F C 0.519 176.254 175.800 -0.107 0.000 1.115 322 F CA -0.623 57.311 58.000 -0.109 0.000 0.955 322 F CB 2.143 41.094 39.000 -0.081 0.000 1.136 322 F HN 0.133 nan 8.300 nan 0.000 0.452 323 K N 2.007 122.419 120.400 0.019 0.000 2.498 323 K HA 0.797 5.116 4.320 -0.001 0.000 0.254 323 K C -0.880 175.702 176.600 -0.031 0.000 0.933 323 K CA -0.810 55.474 56.287 -0.004 0.000 0.806 323 K CB 1.977 34.466 32.500 -0.019 0.000 1.301 323 K HN 0.748 nan 8.250 nan 0.000 0.432 324 A N 1.670 124.481 122.820 -0.014 0.000 2.507 324 A HA 0.241 4.560 4.320 -0.001 0.000 0.235 324 A C 0.284 177.872 177.584 0.007 0.000 1.070 324 A CA 0.332 52.365 52.037 -0.007 0.000 0.768 324 A CB -0.018 18.972 19.000 -0.017 0.000 1.011 324 A HN 0.798 nan 8.150 nan 0.000 0.502 325 T N -1.690 112.889 114.554 0.040 0.000 2.922 325 T HA 0.387 4.736 4.350 -0.001 0.000 0.281 325 T C 0.778 175.512 174.700 0.056 0.000 1.005 325 T CA 0.025 62.165 62.100 0.067 0.000 0.982 325 T CB 0.391 69.333 68.868 0.122 0.000 1.158 325 T HN 0.559 nan 8.240 nan 0.000 0.566 326 Y N 0.613 120.880 120.300 -0.055 0.000 2.256 326 Y HA -0.078 4.472 4.550 -0.001 0.000 0.288 326 Y C 1.790 177.606 175.900 -0.139 0.000 1.155 326 Y CA 1.921 59.980 58.100 -0.067 0.000 1.203 326 Y CB -0.246 38.201 38.460 -0.022 0.000 0.980 326 Y HN 0.668 nan 8.280 nan 0.000 0.530 327 D N -2.271 117.994 120.400 -0.225 0.000 2.380 327 D HA -0.008 4.632 4.640 -0.001 0.000 0.212 327 D C -0.620 175.286 176.300 -0.658 0.000 1.021 327 D CA 0.501 54.172 54.000 -0.548 0.000 0.884 327 D CB 0.196 40.519 40.800 -0.795 0.000 1.001 327 D HN 0.180 nan 8.370 nan 0.000 0.506 328 Y N 1.602 121.879 120.300 -0.039 0.000 2.376 328 Y HA 0.299 4.848 4.550 -0.001 0.000 0.340 328 Y C 0.543 176.408 175.900 -0.058 0.000 0.965 328 Y CA -1.119 56.955 58.100 -0.043 0.000 1.078 328 Y CB 1.106 39.549 38.460 -0.028 0.000 1.193 328 Y HN -0.295 nan 8.280 nan 0.000 0.452 329 E N 1.275 121.531 120.200 0.094 0.000 2.390 329 E HA 0.039 4.389 4.350 -0.001 0.000 0.261 329 E C 0.683 177.299 176.600 0.026 0.000 1.076 329 E CA -0.190 56.225 56.400 0.025 0.000 0.905 329 E CB 1.745 31.448 29.700 0.006 0.000 0.984 329 E HN 0.584 nan 8.360 nan 0.000 0.427 330 V N 3.511 123.423 119.914 -0.003 0.000 2.392 330 V HA -0.195 3.924 4.120 -0.001 0.000 0.249 330 V C 1.818 177.889 176.094 -0.038 0.000 1.059 330 V CA 2.656 64.947 62.300 -0.016 0.000 1.051 330 V CB -0.661 31.156 31.823 -0.011 0.000 0.658 330 V HN 0.908 nan 8.190 nan 0.000 0.455 331 G N -0.900 107.879 108.800 -0.034 0.000 2.422 331 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 331 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 331 G C 1.305 176.188 174.900 -0.028 0.000 1.146 331 G CA 0.955 46.028 45.100 -0.046 0.000 0.769 331 G HN 0.567 nan 8.290 nan 0.000 0.547 332 D N 0.421 120.822 120.400 0.000 0.000 2.144 332 D HA -0.029 4.610 4.640 -0.001 0.000 0.200 332 D C 2.649 178.959 176.300 0.017 0.000 0.978 332 D CA 0.403 54.410 54.000 0.012 0.000 0.833 332 D CB -0.035 40.788 40.800 0.039 0.000 0.961 332 D HN 0.306 nan 8.370 nan 0.000 0.470 333 L N 0.462 121.692 121.223 0.012 0.000 2.056 333 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 333 L C 2.553 179.561 176.870 0.230 0.000 1.078 333 L CA 0.650 55.531 54.840 0.068 0.000 0.749 333 L CB -0.247 41.725 42.059 -0.145 0.000 0.901 333 L HN -0.027 nan 8.230 nan 0.000 0.433 334 I N -0.250 120.323 120.570 0.006 0.000 2.202 334 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 334 I C 2.555 178.678 176.117 0.010 0.000 1.091 334 I CA 1.377 62.569 61.300 -0.180 0.000 1.368 334 I CB -0.216 37.518 38.000 -0.443 0.000 1.058 334 I HN 0.179 nan 8.210 nan 0.000 0.410 335 K N 0.771 121.174 120.400 0.006 0.000 2.057 335 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 335 K C 2.257 178.891 176.600 0.057 0.000 1.049 335 K CA 1.488 57.786 56.287 0.019 0.000 0.931 335 K CB -0.260 32.240 32.500 0.001 0.000 0.714 335 K HN 0.308 nan 8.250 nan 0.000 0.440 336 A N 0.757 123.633 122.820 0.094 0.000 1.902 336 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 336 A C 2.074 179.734 177.584 0.127 0.000 1.181 336 A CA 1.335 53.429 52.037 0.094 0.000 0.623 336 A CB -0.751 18.311 19.000 0.103 0.000 0.818 336 A HN 0.435 nan 8.150 nan 0.000 0.443 337 Y N 1.111 121.463 120.300 0.086 0.000 2.145 337 Y HA -0.207 4.343 4.550 -0.001 0.000 0.286 337 Y C 1.830 177.746 175.900 0.027 0.000 1.145 337 Y CA 2.067 60.191 58.100 0.040 0.000 1.148 337 Y CB -0.228 38.340 38.460 0.180 0.000 0.981 337 Y HN 0.335 nan 8.280 nan 0.000 0.507 338 D N -0.058 120.384 120.400 0.070 0.000 2.144 338 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 338 D C 1.719 177.963 176.300 -0.094 0.000 0.984 338 D CA 1.259 55.229 54.000 -0.051 0.000 0.834 338 D CB -0.358 40.453 40.800 0.019 0.000 0.955 338 D HN 0.409 nan 8.370 nan 0.000 0.465 339 N N 0.512 119.180 118.700 -0.052 0.000 2.142 339 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 339 N C 1.779 177.240 175.510 -0.082 0.000 1.023 339 N CA 0.716 53.735 53.050 -0.052 0.000 0.852 339 N CB -0.169 38.303 38.487 -0.026 0.000 0.998 339 N HN 0.229 nan 8.380 nan 0.000 0.424 340 Q N 0.902 120.634 119.800 -0.113 0.000 2.119 340 Q HA -0.006 4.333 4.340 -0.001 0.000 0.201 340 Q C 1.757 177.655 176.000 -0.171 0.000 0.972 340 Q CA 0.909 56.634 55.803 -0.131 0.000 0.847 340 Q CB -0.108 28.546 28.738 -0.140 0.000 0.903 340 Q HN 0.272 nan 8.270 nan 0.000 0.433 341 K N 1.037 121.277 120.400 -0.268 0.000 2.097 341 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 341 K C 1.968 178.492 176.600 -0.127 0.000 1.049 341 K CA 0.904 57.048 56.287 -0.238 0.000 0.933 341 K CB -0.067 32.239 32.500 -0.324 0.000 0.717 341 K HN 0.209 nan 8.250 nan 0.000 0.442 342 K N 0.641 120.979 120.400 -0.104 0.000 2.057 342 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 342 K C 2.101 178.669 176.600 -0.053 0.000 1.049 342 K CA 0.764 57.013 56.287 -0.063 0.000 0.931 342 K CB -0.226 32.244 32.500 -0.050 0.000 0.714 342 K HN -0.031 nan 8.250 nan 0.000 0.440 343 L N 1.692 122.880 121.223 -0.058 0.000 2.017 343 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 343 L C 1.915 178.760 176.870 -0.042 0.000 1.073 343 L CA 1.580 56.393 54.840 -0.045 0.000 0.745 343 L CB -0.290 41.741 42.059 -0.045 0.000 0.894 343 L HN 0.130 nan 8.230 nan 0.000 0.432 344 I N -1.006 119.533 120.570 -0.052 0.000 2.226 344 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 344 I C 2.223 178.320 176.117 -0.033 0.000 1.100 344 I CA 1.680 62.955 61.300 -0.042 0.000 1.374 344 I CB -0.699 37.271 38.000 -0.049 0.000 1.057 344 I HN 0.296 nan 8.210 nan 0.000 0.413 345 T N 1.158 115.690 114.554 -0.037 0.000 2.720 345 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 345 T C 1.874 176.562 174.700 -0.021 0.000 1.037 345 T CA 1.437 63.521 62.100 -0.026 0.000 1.144 345 T CB -0.242 68.609 68.868 -0.027 0.000 0.864 345 T HN 0.271 nan 8.240 nan 0.000 0.444 346 I N 0.794 121.350 120.570 -0.023 0.000 2.439 346 I HA -0.100 4.069 4.170 -0.001 0.000 0.251 346 I C 2.511 178.619 176.117 -0.016 0.000 1.139 346 I CA 1.163 62.452 61.300 -0.018 0.000 1.438 346 I CB -0.394 37.595 38.000 -0.018 0.000 1.085 346 I HN 0.318 nan 8.210 nan 0.000 0.427 347 E N 0.810 120.999 120.200 -0.018 0.000 2.106 347 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 347 E C 2.241 178.833 176.600 -0.013 0.000 0.984 347 E CA 0.900 57.291 56.400 -0.016 0.000 0.806 347 E CB -0.026 29.664 29.700 -0.017 0.000 0.750 347 E HN 0.475 nan 8.360 nan 0.000 0.458 348 R N 0.164 120.656 120.500 -0.014 0.000 2.173 348 R HA 0.099 4.439 4.340 -0.001 0.000 0.208 348 R C 1.337 177.632 176.300 -0.009 0.000 1.035 348 R CA 0.606 56.700 56.100 -0.011 0.000 1.004 348 R CB 0.224 30.518 30.300 -0.011 0.000 0.917 348 R HN 0.106 nan 8.270 nan 0.000 0.462 349 N N -0.017 118.677 118.700 -0.010 0.000 2.159 349 N HA 0.174 4.914 4.740 -0.001 0.000 0.217 349 N C -0.098 175.407 175.510 -0.008 0.000 1.223 349 N CA 0.075 53.120 53.050 -0.008 0.000 0.896 349 N CB 1.288 39.770 38.487 -0.008 0.000 1.064 349 N HN -0.032 nan 8.380 nan 0.000 0.518 350 L N -0.169 121.048 121.223 -0.009 0.000 3.033 350 L HA -0.256 4.084 4.340 -0.001 0.000 0.338 350 L C 0.213 177.078 176.870 -0.009 0.000 1.056 350 L CA 0.155 54.990 54.840 -0.008 0.000 1.221 350 L CB -1.097 40.958 42.059 -0.007 0.000 1.085 350 L HN 0.121 nan 8.230 nan 0.000 0.460 351 A N 0.578 123.393 122.820 -0.008 0.000 2.561 351 A HA 0.341 4.661 4.320 -0.001 0.000 0.234 351 A C 0.075 177.655 177.584 -0.007 0.000 1.055 351 A CA -0.003 52.030 52.037 -0.008 0.000 0.756 351 A CB -0.141 18.855 19.000 -0.007 0.000 0.986 351 A HN 0.445 nan 8.150 nan 0.000 0.505 352 L N 1.857 123.076 121.223 -0.008 0.000 2.490 352 L HA 0.063 4.402 4.340 -0.001 0.000 0.274 352 L C 1.106 177.972 176.870 -0.005 0.000 1.201 352 L CA 0.145 54.980 54.840 -0.007 0.000 0.869 352 L CB 0.206 42.260 42.059 -0.007 0.000 1.123 352 L HN 0.799 nan 8.230 nan 0.000 0.484 353 K N 2.540 122.937 120.400 -0.005 0.000 2.382 353 K HA 0.493 4.813 4.320 -0.001 0.000 0.275 353 K C -0.402 176.196 176.600 -0.003 0.000 1.009 353 K CA -0.067 56.217 56.287 -0.004 0.000 0.970 353 K CB 0.788 33.286 32.500 -0.003 0.000 0.934 353 K HN 0.728 nan 8.250 nan 0.000 0.479 354 A N 0.000 122.818 122.820 -0.003 0.000 2.254 354 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 354 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 354 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 354 A HN 0.000 nan 8.150 nan 0.000 0.486