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 1w4c_1_I DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.196 176.300 -0.173 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 2 I N -0.694 119.755 120.570 -0.202 0.000 2.499 2 I HA 0.627 4.797 4.170 0.000 0.000 0.296 2 I C -1.072 174.833 176.117 -0.354 0.000 0.992 2 I CA -0.408 60.797 61.300 -0.158 0.000 1.297 2 I CB 1.224 39.179 38.000 -0.075 0.000 1.410 2 I HN 0.586 nan 8.210 nan 0.000 0.507 3 H N 5.722 124.740 119.070 -0.086 0.000 2.622 3 H HA 0.587 5.143 4.556 0.000 0.000 0.363 3 H C -0.849 174.211 175.328 -0.447 0.000 1.151 3 H CA -0.631 55.259 56.048 -0.263 0.000 1.184 3 H CB 2.540 32.135 29.762 -0.279 0.000 1.643 3 H HN 0.515 nan 8.280 nan 0.000 0.531 4 L N 2.549 123.526 121.223 -0.411 0.000 2.331 4 L HA 0.441 4.781 4.340 0.000 0.000 0.275 4 L C -1.045 175.500 176.870 -0.542 0.000 1.022 4 L CA -0.758 53.876 54.840 -0.343 0.000 0.812 4 L CB 0.953 42.925 42.059 -0.145 0.000 1.257 4 L HN 0.473 nan 8.230 nan 0.000 0.435 5 Y N -0.440 119.917 120.300 0.094 0.000 2.597 5 Y HA 0.479 5.029 4.550 -0.000 0.000 0.340 5 Y C -0.742 175.199 175.900 0.068 0.000 1.097 5 Y CA -1.414 56.751 58.100 0.109 0.000 1.037 5 Y CB 1.805 40.366 38.460 0.167 0.000 1.305 5 Y HN 0.642 nan 8.280 nan 0.000 0.463 6 D N -0.722 119.842 120.400 0.273 0.000 2.592 6 D HA 0.595 5.235 4.640 0.000 0.000 0.263 6 D C 0.600 177.005 176.300 0.176 0.000 1.132 6 D CA -0.482 53.611 54.000 0.156 0.000 0.996 6 D CB 0.960 41.825 40.800 0.108 0.000 1.442 6 D HN 0.605 nan 8.370 nan 0.000 0.486 7 A N 0.183 123.073 122.820 0.117 0.000 1.927 7 A HA -0.267 4.053 4.320 0.000 0.000 0.220 7 A C 1.805 179.483 177.584 0.157 0.000 1.185 7 A CA 1.878 53.993 52.037 0.130 0.000 0.639 7 A CB -0.794 18.254 19.000 0.079 0.000 0.820 7 A HN 0.565 nan 8.150 nan 0.000 0.451 8 K N -0.079 120.394 120.400 0.122 0.000 2.001 8 K HA -0.117 4.203 4.320 0.000 0.000 0.208 8 K C 2.514 179.185 176.600 0.117 0.000 1.048 8 K CA 1.661 58.008 56.287 0.099 0.000 0.932 8 K CB -0.295 32.249 32.500 0.074 0.000 0.715 8 K HN 0.674 nan 8.250 nan 0.000 0.437 9 S N 0.925 116.727 115.700 0.169 0.000 2.399 9 S HA -0.178 4.292 4.470 0.000 0.000 0.231 9 S C 1.936 176.660 174.600 0.205 0.000 1.022 9 S CA 0.894 59.221 58.200 0.212 0.000 0.983 9 S CB -0.589 62.791 63.200 0.300 0.000 0.803 9 S HN 0.287 nan 8.310 nan 0.000 0.480 10 F N 3.113 123.083 119.950 0.034 0.000 2.146 10 F HA 0.135 4.662 4.527 -0.000 0.000 0.298 10 F C 2.555 178.282 175.800 -0.121 0.000 1.096 10 F CA 0.690 58.578 58.000 -0.188 0.000 1.275 10 F CB -0.977 37.917 39.000 -0.176 0.000 1.008 10 F HN 0.276 nan 8.300 nan 0.000 0.480 11 A N 0.236 123.018 122.820 -0.063 0.000 1.933 11 A HA -0.209 4.111 4.320 0.000 0.000 0.218 11 A C 2.286 179.769 177.584 -0.169 0.000 1.175 11 A CA 1.839 53.790 52.037 -0.142 0.000 0.628 11 A CB -0.677 18.315 19.000 -0.015 0.000 0.814 11 A HN 0.452 nan 8.150 nan 0.000 0.444 12 K N -0.963 119.382 120.400 -0.092 0.000 2.057 12 K HA -0.105 4.215 4.320 0.000 0.000 0.206 12 K C 1.957 178.496 176.600 -0.102 0.000 1.050 12 K CA 1.324 57.573 56.287 -0.063 0.000 0.935 12 K CB -0.392 32.106 32.500 -0.003 0.000 0.715 12 K HN 0.415 nan 8.250 nan 0.000 0.439 13 L N 1.645 122.769 121.223 -0.165 0.000 1.989 13 L HA -0.199 4.141 4.340 0.000 0.000 0.211 13 L C 2.170 178.896 176.870 -0.239 0.000 1.071 13 L CA 1.739 56.462 54.840 -0.196 0.000 0.749 13 L CB -0.335 41.536 42.059 -0.314 0.000 0.890 13 L HN 0.037 nan 8.230 nan 0.000 0.431 14 R N -0.032 120.217 120.500 -0.418 0.000 2.105 14 R HA -0.111 4.229 4.340 0.000 0.000 0.239 14 R C 2.196 178.434 176.300 -0.103 0.000 1.135 14 R CA 1.419 57.331 56.100 -0.313 0.000 0.967 14 R CB -1.238 28.794 30.300 -0.447 0.000 0.861 14 R HN 0.601 nan 8.270 nan 0.000 0.442 15 A N 0.910 123.670 122.820 -0.100 0.000 1.898 15 A HA -0.051 4.269 4.320 0.000 0.000 0.216 15 A C 2.391 180.015 177.584 0.067 0.000 1.181 15 A CA 1.747 53.772 52.037 -0.020 0.000 0.620 15 A CB -0.539 18.433 19.000 -0.047 0.000 0.819 15 A HN 0.347 nan 8.150 nan 0.000 0.442 16 A N -0.563 122.276 122.820 0.031 0.000 1.902 16 A HA -0.210 4.110 4.320 0.000 0.000 0.217 16 A C 2.121 179.771 177.584 0.111 0.000 1.181 16 A CA 1.686 53.763 52.037 0.067 0.000 0.623 16 A CB -0.600 18.423 19.000 0.038 0.000 0.818 16 A HN 0.654 nan 8.150 nan 0.000 0.443 17 Q N -2.043 117.805 119.800 0.080 0.000 2.084 17 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 17 Q C 2.013 178.099 176.000 0.142 0.000 0.978 17 Q CA 1.793 57.647 55.803 0.084 0.000 0.844 17 Q CB -0.389 28.360 28.738 0.019 0.000 0.898 17 Q HN 0.823 nan 8.270 nan 0.000 0.426 18 Y N 0.902 121.245 120.300 0.073 0.000 2.181 18 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 18 Y C 2.220 178.265 175.900 0.241 0.000 1.146 18 Y CA 1.399 59.610 58.100 0.184 0.000 1.164 18 Y CB -0.266 38.265 38.460 0.118 0.000 0.982 18 Y HN 0.098 nan 8.280 nan 0.000 0.515 19 A N 0.240 123.253 122.820 0.322 0.000 1.930 19 A HA -0.054 4.266 4.320 0.000 0.000 0.217 19 A C 2.372 180.034 177.584 0.130 0.000 1.175 19 A CA 1.449 53.620 52.037 0.224 0.000 0.627 19 A CB -1.406 17.699 19.000 0.176 0.000 0.815 19 A HN 0.565 nan 8.150 nan 0.000 0.443 20 A N -1.721 121.184 122.820 0.142 0.000 2.076 20 A HA -0.037 4.283 4.320 0.000 0.000 0.220 20 A C 1.900 179.514 177.584 0.049 0.000 1.160 20 A CA 1.737 53.860 52.037 0.143 0.000 0.653 20 A CB -0.509 18.598 19.000 0.179 0.000 0.801 20 A HN 0.742 nan 8.150 nan 0.000 0.455 21 F N -1.683 118.171 119.950 -0.161 0.000 2.490 21 F HA 0.160 4.687 4.527 -0.000 0.000 0.280 21 F C 2.320 177.914 175.800 -0.343 0.000 1.030 21 F CA 0.955 58.772 58.000 -0.306 0.000 1.367 21 F CB 0.009 38.715 39.000 -0.491 0.000 1.131 21 F HN 0.266 nan 8.300 nan 0.000 0.632 22 H N -0.848 118.084 119.070 -0.229 0.000 2.415 22 H HA 0.037 4.593 4.556 0.000 0.000 0.297 22 H C 1.961 177.192 175.328 -0.162 0.000 1.048 22 H CA 2.051 57.937 56.048 -0.269 0.000 1.365 22 H CB -0.331 29.241 29.762 -0.318 0.000 1.421 22 H HN 0.378 nan 8.280 nan 0.000 0.533 23 T N -2.525 112.056 114.554 0.044 0.000 2.964 23 T HA 0.052 4.402 4.350 0.000 0.000 0.249 23 T C 0.556 175.264 174.700 0.013 0.000 1.000 23 T CA -0.371 61.754 62.100 0.041 0.000 0.992 23 T CB 0.252 69.176 68.868 0.094 0.000 1.087 23 T HN -0.119 nan 8.240 nan 0.000 0.489 24 D N 2.662 123.071 120.400 0.015 0.000 2.390 24 D HA 0.472 5.112 4.640 0.000 0.000 0.236 24 D C 0.290 176.592 176.300 0.003 0.000 1.189 24 D CA 0.341 54.358 54.000 0.028 0.000 0.887 24 D CB 0.548 41.390 40.800 0.070 0.000 1.198 24 D HN 0.585 nan 8.370 nan 0.000 0.444 25 A N 2.425 125.258 122.820 0.022 0.000 2.450 25 A HA 0.367 4.687 4.320 0.000 0.000 0.255 25 A C -2.152 175.447 177.584 0.025 0.000 1.096 25 A CA -1.126 50.922 52.037 0.017 0.000 0.778 25 A CB -0.070 18.948 19.000 0.029 0.000 1.031 25 A HN 0.314 nan 8.150 nan 0.000 0.494 26 P HA 0.158 nan 4.420 nan 0.000 0.260 26 P C 1.113 178.445 177.300 0.052 0.000 1.172 26 P CA 2.117 65.221 63.100 0.007 0.000 0.760 26 P CB 0.490 32.189 31.700 -0.002 0.000 0.773 27 G N 2.827 111.676 108.800 0.083 0.000 2.179 27 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 27 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 27 G C 1.310 176.340 174.900 0.217 0.000 0.977 27 G CA 0.614 45.800 45.100 0.143 0.000 0.641 27 G HN 0.560 nan 8.290 nan 0.000 0.533 28 S N -1.212 114.595 115.700 0.179 0.000 2.402 28 S HA -0.088 4.382 4.470 0.000 0.000 0.229 28 S C 1.855 176.596 174.600 0.234 0.000 1.021 28 S CA 1.389 59.691 58.200 0.170 0.000 0.974 28 S CB -0.443 62.822 63.200 0.109 0.000 0.800 28 S HN 0.744 nan 8.310 nan 0.000 0.484 29 W N 1.770 123.118 121.300 0.080 0.000 2.355 29 W HA -0.116 4.544 4.660 -0.000 0.000 0.309 29 W C 1.899 178.488 176.519 0.117 0.000 1.206 29 W CA 0.999 58.389 57.345 0.075 0.000 1.284 29 W CB -0.808 28.684 29.460 0.053 0.000 1.145 29 W HN 0.374 nan 8.180 nan 0.000 0.502 30 F N 2.344 122.492 119.950 0.331 0.000 2.095 30 F HA -0.282 4.245 4.527 -0.000 0.000 0.298 30 F C 2.085 177.942 175.800 0.096 0.000 1.104 30 F CA 2.629 60.745 58.000 0.193 0.000 1.232 30 F CB -0.815 38.258 39.000 0.121 0.000 0.987 30 F HN -0.259 nan 8.300 nan 0.000 0.475 31 D N -1.026 119.451 120.400 0.128 0.000 2.149 31 D HA -0.239 4.401 4.640 0.000 0.000 0.198 31 D C 2.315 178.548 176.300 -0.112 0.000 0.990 31 D CA 1.592 55.581 54.000 -0.019 0.000 0.839 31 D CB -0.734 40.119 40.800 0.088 0.000 0.948 31 D HN 0.485 nan 8.370 nan 0.000 0.460 32 H N 0.493 119.474 119.070 -0.148 0.000 2.357 32 H HA -0.092 4.464 4.556 0.000 0.000 0.301 32 H C 1.865 177.023 175.328 -0.282 0.000 1.082 32 H CA 2.228 58.144 56.048 -0.219 0.000 1.342 32 H CB 0.167 29.757 29.762 -0.286 0.000 1.389 32 H HN 0.221 nan 8.280 nan 0.000 0.511 33 T N -2.003 112.388 114.554 -0.271 0.000 2.951 33 T HA -0.043 4.307 4.350 0.000 0.000 0.268 33 T C 2.331 176.774 174.700 -0.429 0.000 1.073 33 T CA 1.137 63.024 62.100 -0.355 0.000 1.134 33 T CB -0.433 68.272 68.868 -0.272 0.000 0.884 33 T HN 0.126 nan 8.240 nan 0.000 0.479 34 S N 1.396 116.803 115.700 -0.488 0.000 2.368 34 S HA 0.057 4.527 4.470 0.000 0.000 0.225 34 S C 2.405 176.815 174.600 -0.317 0.000 1.030 34 S CA 1.169 59.097 58.200 -0.452 0.000 0.999 34 S CB -1.111 61.791 63.200 -0.497 0.000 0.844 34 S HN 0.779 nan 8.310 nan 0.000 0.459 35 G N 1.359 109.966 108.800 -0.322 0.000 2.459 35 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 35 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 35 G C 1.482 176.213 174.900 -0.282 0.000 1.183 35 G CA 1.163 46.095 45.100 -0.279 0.000 0.776 35 G HN 0.419 nan 8.290 nan 0.000 0.552 36 V N 1.025 120.716 119.914 -0.372 0.000 2.287 36 V HA -0.173 3.947 4.120 0.000 0.000 0.248 36 V C 2.952 178.923 176.094 -0.205 0.000 1.053 36 V CA 1.701 63.825 62.300 -0.294 0.000 1.027 36 V CB -0.538 31.088 31.823 -0.329 0.000 0.646 36 V HN 0.348 nan 8.190 nan 0.000 0.447 37 L N -0.285 120.807 121.223 -0.219 0.000 2.079 37 L HA -0.215 4.125 4.340 0.000 0.000 0.210 37 L C 2.557 179.362 176.870 -0.108 0.000 1.081 37 L CA 1.713 56.464 54.840 -0.148 0.000 0.752 37 L CB -0.670 41.293 42.059 -0.159 0.000 0.896 37 L HN 0.408 nan 8.230 nan 0.000 0.433 38 E N -0.358 119.765 120.200 -0.129 0.000 2.265 38 E HA -0.180 4.170 4.350 0.000 0.000 0.196 38 E C 2.162 178.716 176.600 -0.078 0.000 0.996 38 E CA 1.293 57.636 56.400 -0.096 0.000 0.832 38 E CB -0.077 29.560 29.700 -0.105 0.000 0.756 38 E HN 0.532 nan 8.360 nan 0.000 0.491 39 S N 0.229 115.875 115.700 -0.091 0.000 2.522 39 S HA 0.002 4.472 4.470 0.000 0.000 0.227 39 S C 0.968 175.540 174.600 -0.047 0.000 0.986 39 S CA -0.249 57.909 58.200 -0.071 0.000 0.929 39 S CB -0.080 63.069 63.200 -0.085 0.000 0.769 39 S HN -0.086 nan 8.310 nan 0.000 0.529 40 V N 2.877 122.767 119.914 -0.041 0.000 2.715 40 V HA 0.110 4.230 4.120 0.000 0.000 0.299 40 V C 1.311 177.401 176.094 -0.007 0.000 1.054 40 V CA -0.141 62.148 62.300 -0.018 0.000 1.077 40 V CB 0.664 32.481 31.823 -0.010 0.000 0.972 40 V HN 0.472 nan 8.190 nan 0.000 0.484 41 E N 1.507 121.711 120.200 0.007 0.000 2.448 41 E HA -0.124 4.226 4.350 0.000 0.000 0.203 41 E C -0.394 176.218 176.600 0.020 0.000 1.046 41 E CA 0.741 57.151 56.400 0.016 0.000 0.871 41 E CB -0.229 29.490 29.700 0.032 0.000 0.790 41 E HN 0.935 nan 8.360 nan 0.000 0.545 42 D N -2.292 118.118 120.400 0.016 0.000 9.880 42 D HA -0.096 4.544 4.640 0.000 0.000 0.292 42 D C 0.638 176.958 176.300 0.034 0.000 2.792 42 D CA 1.002 55.012 54.000 0.018 0.000 2.581 42 D CB -0.669 40.139 40.800 0.013 0.000 1.070 42 D HN 0.226 nan 8.370 nan 0.000 0.795 43 G N 1.037 109.854 108.800 0.028 0.000 2.205 43 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 43 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 43 G C 0.520 175.442 174.900 0.037 0.000 0.980 43 G CA 0.622 45.749 45.100 0.045 0.000 0.632 43 G HN 0.807 nan 8.290 nan 0.000 0.533 44 T N 3.510 118.075 114.554 0.017 0.000 2.761 44 T HA 0.496 4.846 4.350 0.000 0.000 0.296 44 T C -2.198 172.420 174.700 -0.137 0.000 0.934 44 T CA -0.645 61.436 62.100 -0.033 0.000 1.091 44 T CB 1.731 70.616 68.868 0.027 0.000 0.896 44 T HN 0.081 nan 8.240 nan 0.000 0.515 45 P HA 0.070 nan 4.420 nan 0.000 0.264 45 P C 0.705 177.948 177.300 -0.094 0.000 1.193 45 P CA -0.111 62.830 63.100 -0.264 0.000 0.763 45 P CB 0.533 31.963 31.700 -0.450 0.000 0.810 46 V N 1.785 121.700 119.914 0.001 0.000 3.473 46 V HA 0.364 4.484 4.120 0.000 0.000 0.253 46 V C 0.229 176.421 176.094 0.164 0.000 1.340 46 V CA 0.444 62.821 62.300 0.128 0.000 1.103 46 V CB 0.076 32.022 31.823 0.204 0.000 0.881 46 V HN 0.316 nan 8.190 nan 0.000 0.451 47 L N 1.421 122.656 121.223 0.021 0.000 2.455 47 L HA 0.892 5.232 4.340 0.000 0.000 0.264 47 L C -1.149 175.672 176.870 -0.082 0.000 0.968 47 L CA -0.293 54.445 54.840 -0.169 0.000 0.827 47 L CB 2.069 43.908 42.059 -0.367 0.000 1.317 47 L HN 0.313 nan 8.230 nan 0.000 0.407 48 A N 5.789 128.518 122.820 -0.152 0.000 2.359 48 A HA 0.755 5.075 4.320 0.000 0.000 0.303 48 A C -1.503 176.034 177.584 -0.078 0.000 1.066 48 A CA -0.441 51.545 52.037 -0.085 0.000 0.730 48 A CB 1.659 20.586 19.000 -0.123 0.000 1.211 48 A HN 0.704 nan 8.150 nan 0.000 0.439 49 I N 1.701 122.268 120.570 -0.004 0.000 2.769 49 I HA 0.697 4.867 4.170 0.000 0.000 0.298 49 I C 0.429 176.578 176.117 0.053 0.000 1.128 49 I CA -0.716 60.577 61.300 -0.011 0.000 1.031 49 I CB 2.085 40.051 38.000 -0.058 0.000 1.235 49 I HN 0.758 nan 8.210 nan 0.000 0.423 50 G N 5.689 114.534 108.800 0.074 0.000 2.415 50 G HA2 0.493 4.453 3.960 0.000 0.000 0.269 50 G HA3 0.493 4.453 3.960 0.000 0.000 0.269 50 G C -0.305 174.731 174.900 0.226 0.000 1.209 50 G CA -0.333 44.851 45.100 0.141 0.000 0.835 50 G HN 0.627 nan 8.290 nan 0.000 0.534 51 V N 0.571 120.636 119.914 0.252 0.000 3.234 51 V HA 0.487 4.607 4.120 0.000 0.000 0.317 51 V C 1.478 177.781 176.094 0.349 0.000 1.081 51 V CA -0.367 62.140 62.300 0.344 0.000 1.037 51 V CB 1.510 33.514 31.823 0.302 0.000 1.148 51 V HN 0.869 nan 8.190 nan 0.000 0.453 52 E N 1.138 121.576 120.200 0.396 0.000 2.136 52 E HA -0.288 4.062 4.350 0.000 0.000 0.208 52 E C 2.048 178.657 176.600 0.015 0.000 1.035 52 E CA 2.594 59.044 56.400 0.082 0.000 0.838 52 E CB -0.172 29.593 29.700 0.109 0.000 0.748 52 E HN 1.041 nan 8.360 nan 0.000 0.459 53 S N -1.759 113.969 115.700 0.046 0.000 2.447 53 S HA 0.010 4.480 4.470 0.000 0.000 0.233 53 S C 1.624 176.222 174.600 -0.003 0.000 1.006 53 S CA 1.054 59.252 58.200 -0.004 0.000 0.957 53 S CB 0.376 63.550 63.200 -0.044 0.000 0.773 53 S HN 0.587 nan 8.310 nan 0.000 0.507 54 G N 0.340 109.163 108.800 0.037 0.000 2.231 54 G HA2 -0.151 3.809 3.960 0.000 0.000 0.206 54 G HA3 -0.151 3.809 3.960 0.000 0.000 0.206 54 G C -0.251 174.677 174.900 0.048 0.000 0.996 54 G CA 0.004 45.133 45.100 0.048 0.000 0.645 54 G HN 0.505 nan 8.290 nan 0.000 0.498 55 D N 0.829 121.240 120.400 0.018 0.000 2.384 55 D HA 0.656 5.296 4.640 0.000 0.000 0.244 55 D C 0.674 177.056 176.300 0.137 0.000 1.251 55 D CA 1.058 55.070 54.000 0.020 0.000 0.961 55 D CB 1.201 41.898 40.800 -0.171 0.000 1.116 55 D HN 0.879 nan 8.370 nan 0.000 0.484 56 A N 0.208 123.143 122.820 0.191 0.000 2.435 56 A HA 0.667 4.987 4.320 0.000 0.000 0.304 56 A C -0.383 177.297 177.584 0.161 0.000 1.064 56 A CA -0.760 51.373 52.037 0.161 0.000 0.727 56 A CB 0.891 19.941 19.000 0.082 0.000 1.284 56 A HN 0.502 nan 8.150 nan 0.000 0.415 57 I N -0.565 120.031 120.570 0.043 0.000 2.707 57 I HA 0.879 5.049 4.170 0.000 0.000 0.309 57 I C -0.884 175.090 176.117 -0.238 0.000 1.001 57 I CA -1.085 60.112 61.300 -0.171 0.000 1.129 57 I CB 1.832 39.669 38.000 -0.271 0.000 1.308 57 I HN 0.256 nan 8.210 nan 0.000 0.466 58 V N 3.652 123.310 119.914 -0.426 0.000 2.680 58 V HA 0.557 4.677 4.120 0.000 0.000 0.309 58 V C -0.741 175.003 176.094 -0.583 0.000 1.052 58 V CA -0.391 61.698 62.300 -0.352 0.000 0.908 58 V CB 1.723 33.397 31.823 -0.248 0.000 1.001 58 V HN 0.587 nan 8.190 nan 0.000 0.431 59 F N 1.415 121.277 119.950 -0.147 0.000 2.577 59 F HA 0.625 5.152 4.527 0.000 0.000 0.318 59 F C 0.156 175.895 175.800 -0.100 0.000 1.065 59 F CA -0.954 56.975 58.000 -0.118 0.000 0.929 59 F CB 1.615 40.548 39.000 -0.111 0.000 1.237 59 F HN 0.692 nan 8.300 nan 0.000 0.468 60 D N -0.303 120.168 120.400 0.117 0.000 2.506 60 D HA 0.212 4.852 4.640 0.000 0.000 0.272 60 D C 0.731 177.081 176.300 0.083 0.000 1.214 60 D CA -0.746 53.286 54.000 0.054 0.000 1.067 60 D CB 0.457 41.268 40.800 0.018 0.000 1.117 60 D HN 0.620 nan 8.370 nan 0.000 0.578 61 K N -0.718 119.713 120.400 0.052 0.000 2.442 61 K HA -0.128 4.192 4.320 0.000 0.000 0.198 61 K C 0.200 176.816 176.600 0.026 0.000 1.044 61 K CA 1.143 57.456 56.287 0.044 0.000 0.948 61 K CB -0.601 31.906 32.500 0.011 0.000 0.762 61 K HN 0.358 nan 8.250 nan 0.000 0.472 62 N N 0.497 119.216 118.700 0.031 0.000 2.251 62 N HA 0.222 4.962 4.740 0.000 0.000 0.217 62 N C -0.515 175.015 175.510 0.033 0.000 1.124 62 N CA 0.315 53.377 53.050 0.019 0.000 0.843 62 N CB 1.022 39.518 38.487 0.015 0.000 1.024 62 N HN 0.342 nan 8.380 nan 0.000 0.501 63 A N 0.687 123.540 122.820 0.056 0.000 2.872 63 A HA -0.274 4.046 4.320 0.000 0.000 0.273 63 A C 0.291 178.007 177.584 0.219 0.000 1.442 63 A CA 0.775 52.851 52.037 0.065 0.000 0.801 63 A CB -1.972 16.996 19.000 -0.054 0.000 1.031 63 A HN 0.556 nan 8.150 nan 0.000 0.582 64 Q N -0.525 119.393 119.800 0.196 0.000 2.271 64 Q HA 0.510 4.850 4.340 0.000 0.000 0.258 64 Q C 0.280 176.329 176.000 0.082 0.000 0.936 64 Q CA -0.835 55.046 55.803 0.131 0.000 0.909 64 Q CB 0.776 29.543 28.738 0.048 0.000 1.253 64 Q HN 0.579 nan 8.270 nan 0.000 0.440 65 R N 4.050 124.515 120.500 -0.059 0.000 2.491 65 R HA 0.219 4.559 4.340 0.000 0.000 0.283 65 R C -0.605 175.531 176.300 -0.272 0.000 1.072 65 R CA -0.053 55.807 56.100 -0.400 0.000 1.048 65 R CB 0.431 30.453 30.300 -0.464 0.000 0.983 65 R HN 0.617 nan 8.270 nan 0.000 0.450 66 I N 5.688 126.067 120.570 -0.317 0.000 2.312 66 I HA 0.005 4.175 4.170 0.000 0.000 0.291 66 I C 1.075 177.073 176.117 -0.198 0.000 1.031 66 I CA -0.196 60.984 61.300 -0.199 0.000 1.293 66 I CB 1.729 39.614 38.000 -0.192 0.000 1.403 66 I HN 0.591 nan 8.210 nan 0.000 0.484 67 V N 6.959 126.792 119.914 -0.135 0.000 2.599 67 V HA 0.283 4.403 4.120 0.000 0.000 0.245 67 V C 0.812 176.870 176.094 -0.061 0.000 1.046 67 V CA 1.130 63.354 62.300 -0.127 0.000 1.065 67 V CB 0.520 32.282 31.823 -0.102 0.000 0.703 67 V HN 0.761 nan 8.190 nan 0.000 0.464 68 A N -0.821 121.995 122.820 -0.007 0.000 2.398 68 A HA 0.720 5.040 4.320 0.000 0.000 0.301 68 A C -1.738 175.923 177.584 0.128 0.000 1.041 68 A CA -0.421 51.640 52.037 0.039 0.000 0.711 68 A CB 1.293 20.303 19.000 0.016 0.000 1.240 68 A HN 0.550 nan 8.150 nan 0.000 0.420 69 Y N 1.928 122.208 120.300 -0.033 0.000 2.287 69 Y HA 0.377 4.927 4.550 0.000 0.000 0.321 69 Y C -0.399 175.492 175.900 -0.016 0.000 1.173 69 Y CA -0.432 57.652 58.100 -0.026 0.000 1.124 69 Y CB 1.303 39.743 38.460 -0.033 0.000 1.201 69 Y HN 0.710 nan 8.280 nan 0.000 0.421 70 K N 4.156 124.381 120.400 -0.291 0.000 2.382 70 K HA 0.013 4.333 4.320 0.000 0.000 0.275 70 K C 0.052 176.505 176.600 -0.246 0.000 1.009 70 K CA -0.124 56.032 56.287 -0.218 0.000 0.970 70 K CB 0.625 33.003 32.500 -0.203 0.000 0.934 70 K HN 0.750 nan 8.250 nan 0.000 0.479 71 E N 2.570 122.726 120.200 -0.074 0.000 2.696 71 E HA -0.195 4.155 4.350 0.000 0.000 0.270 71 E C -0.781 175.793 176.600 -0.043 0.000 0.958 71 E CA 0.933 57.327 56.400 -0.010 0.000 0.964 71 E CB 0.472 30.174 29.700 0.004 0.000 0.948 71 E HN 0.413 nan 8.360 nan 0.000 0.472 72 K N 2.398 122.825 120.400 0.045 0.000 2.587 72 K HA 0.247 4.567 4.320 0.000 0.000 0.256 72 K C -1.718 174.934 176.600 0.087 0.000 0.974 72 K CA -0.532 55.785 56.287 0.050 0.000 0.855 72 K CB 1.499 34.041 32.500 0.069 0.000 1.292 72 K HN 0.439 nan 8.250 nan 0.000 0.444 73 S N 1.401 117.136 115.700 0.057 0.000 2.681 73 S HA 0.702 5.172 4.470 0.000 0.000 0.299 73 S C -1.118 173.516 174.600 0.056 0.000 1.113 73 S CA -0.711 57.524 58.200 0.059 0.000 1.013 73 S CB 1.858 65.084 63.200 0.043 0.000 1.076 73 S HN 0.352 nan 8.310 nan 0.000 0.534 74 V N 1.802 121.750 119.914 0.056 0.000 2.711 74 V HA 0.417 4.537 4.120 0.000 0.000 0.304 74 V C -0.514 175.605 176.094 0.042 0.000 1.097 74 V CA -0.794 61.535 62.300 0.050 0.000 0.906 74 V CB 1.921 33.780 31.823 0.060 0.000 1.015 74 V HN 0.783 nan 8.190 nan 0.000 0.427 75 K N 2.983 123.402 120.400 0.030 0.000 2.159 75 K HA 0.853 5.173 4.320 0.000 0.000 0.266 75 K C -0.013 176.598 176.600 0.018 0.000 0.975 75 K CA -0.135 56.165 56.287 0.022 0.000 0.865 75 K CB 1.778 34.287 32.500 0.016 0.000 1.087 75 K HN 0.888 nan 8.250 nan 0.000 0.446 76 A N 2.414 125.241 122.820 0.012 0.000 2.452 76 A HA 0.232 4.552 4.320 0.000 0.000 0.285 76 A C 0.766 178.346 177.584 -0.005 0.000 1.209 76 A CA -0.290 51.751 52.037 0.006 0.000 0.940 76 A CB 0.426 19.427 19.000 0.002 0.000 1.440 76 A HN 0.952 nan 8.150 nan 0.000 0.480 77 E N -0.805 119.388 120.200 -0.012 0.000 2.152 77 E HA -0.189 4.161 4.350 0.000 0.000 0.192 77 E C 0.688 177.268 176.600 -0.033 0.000 0.983 77 E CA 1.271 57.660 56.400 -0.017 0.000 0.818 77 E CB -0.260 29.431 29.700 -0.015 0.000 0.758 77 E HN 0.568 nan 8.360 nan 0.000 0.467 78 D N 0.557 120.926 120.400 -0.051 0.000 2.315 78 D HA -0.137 4.503 4.640 0.000 0.000 0.211 78 D C 1.509 177.783 176.300 -0.043 0.000 0.977 78 D CA 1.872 55.831 54.000 -0.069 0.000 0.894 78 D CB -0.201 40.544 40.800 -0.093 0.000 0.910 78 D HN 0.476 nan 8.370 nan 0.000 0.490 79 G N -0.719 108.065 108.800 -0.026 0.000 2.268 79 G HA2 -0.293 3.667 3.960 0.000 0.000 0.240 79 G HA3 -0.293 3.667 3.960 0.000 0.000 0.240 79 G C 0.491 175.385 174.900 -0.010 0.000 1.010 79 G CA 0.759 45.849 45.100 -0.016 0.000 0.618 79 G HN 0.737 nan 8.290 nan 0.000 0.516 80 S N -0.190 115.501 115.700 -0.014 0.000 2.600 80 S HA 0.692 5.162 4.470 0.000 0.000 0.265 80 S C 0.288 174.893 174.600 0.008 0.000 1.325 80 S CA 0.214 58.411 58.200 -0.005 0.000 1.002 80 S CB 2.041 65.232 63.200 -0.014 0.000 0.921 80 S HN 1.970 nan 8.310 nan 0.000 0.554 81 V N -1.098 118.828 119.914 0.020 0.000 2.789 81 V HA 0.889 5.009 4.120 0.000 0.000 0.311 81 V C -0.335 175.790 176.094 0.053 0.000 1.073 81 V CA -0.560 61.760 62.300 0.033 0.000 0.921 81 V CB 1.506 33.347 31.823 0.031 0.000 1.009 81 V HN 1.243 nan 8.190 nan 0.000 0.426 82 S N 2.926 118.669 115.700 0.071 0.000 2.501 82 S HA 0.927 5.397 4.470 0.000 0.000 0.301 82 S C -0.642 174.016 174.600 0.096 0.000 1.096 82 S CA -0.681 57.583 58.200 0.107 0.000 1.063 82 S CB 1.612 64.900 63.200 0.147 0.000 1.042 82 S HN 1.350 nan 8.310 nan 0.000 0.494 83 V N 1.935 121.910 119.914 0.101 0.000 2.735 83 V HA 0.710 4.830 4.120 0.000 0.000 0.310 83 V C -0.824 175.322 176.094 0.087 0.000 1.061 83 V CA -0.727 61.626 62.300 0.089 0.000 0.913 83 V CB 1.884 33.752 31.823 0.074 0.000 1.005 83 V HN 0.874 nan 8.190 nan 0.000 0.428 84 V N 3.514 123.494 119.914 0.111 0.000 2.623 84 V HA 0.604 4.724 4.120 0.000 0.000 0.304 84 V C -0.676 175.539 176.094 0.202 0.000 1.054 84 V CA -0.411 61.951 62.300 0.104 0.000 0.882 84 V CB 1.714 33.565 31.823 0.047 0.000 1.002 84 V HN 0.954 nan 8.190 nan 0.000 0.424 85 Q N 3.214 123.103 119.800 0.148 0.000 2.263 85 Q HA 0.677 5.017 4.340 0.000 0.000 0.262 85 Q C -2.207 173.868 176.000 0.126 0.000 0.984 85 Q CA -0.376 55.533 55.803 0.176 0.000 0.813 85 Q CB 2.693 31.491 28.738 0.101 0.000 1.299 85 Q HN 0.592 nan 8.270 nan 0.000 0.428 86 V N 3.304 123.311 119.914 0.155 0.000 2.495 86 V HA 0.527 4.647 4.120 0.000 0.000 0.298 86 V C -0.664 175.474 176.094 0.074 0.000 1.031 86 V CA -0.569 61.778 62.300 0.078 0.000 0.871 86 V CB 1.715 33.552 31.823 0.023 0.000 0.988 86 V HN 0.782 nan 8.190 nan 0.000 0.432 87 E N 4.017 124.256 120.200 0.065 0.000 2.260 87 E HA 0.391 4.741 4.350 0.000 0.000 0.266 87 E C -0.049 176.596 176.600 0.075 0.000 0.887 87 E CA -0.539 55.897 56.400 0.061 0.000 0.777 87 E CB 0.965 30.702 29.700 0.063 0.000 1.205 87 E HN 0.738 nan 8.360 nan 0.000 0.414 88 N N 3.420 122.144 118.700 0.040 0.000 2.754 88 N HA -0.230 4.510 4.740 0.000 0.000 0.248 88 N C 0.476 175.975 175.510 -0.017 0.000 1.093 88 N CA 1.998 55.075 53.050 0.044 0.000 0.699 88 N CB -1.127 37.423 38.487 0.105 0.000 1.016 88 N HN 0.948 nan 8.380 nan 0.000 0.552 89 G N -2.839 105.872 108.800 -0.149 0.000 2.176 89 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 89 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 89 G C 0.040 174.505 174.900 -0.724 0.000 0.979 89 G CA 0.374 45.207 45.100 -0.445 0.000 0.641 89 G HN 0.438 nan 8.290 nan 0.000 0.530 90 F N -0.245 119.677 119.950 -0.047 0.000 2.576 90 F HA 0.681 5.208 4.527 -0.000 0.000 0.313 90 F C 0.538 176.317 175.800 -0.035 0.000 1.078 90 F CA -1.105 56.868 58.000 -0.044 0.000 0.921 90 F CB 1.760 40.746 39.000 -0.022 0.000 1.232 90 F HN 0.071 nan 8.300 nan 0.000 0.459 91 M N 2.854 122.547 119.600 0.156 0.000 2.246 91 M HA 0.102 4.582 4.480 0.000 0.000 0.350 91 M C 0.237 176.591 176.300 0.090 0.000 1.406 91 M CA 0.238 55.583 55.300 0.076 0.000 1.089 91 M CB 0.806 33.428 32.600 0.037 0.000 1.782 91 M HN 0.691 nan 8.290 nan 0.000 0.457 92 K N 2.655 123.098 120.400 0.073 0.000 2.313 92 K HA 0.227 4.547 4.320 0.000 0.000 0.197 92 K C -0.334 176.298 176.600 0.054 0.000 1.061 92 K CA 0.998 57.323 56.287 0.064 0.000 0.980 92 K CB 0.698 33.236 32.500 0.062 0.000 0.888 92 K HN 0.724 nan 8.250 nan 0.000 0.502 93 Q N -1.208 118.625 119.800 0.055 0.000 2.345 93 Q HA 0.571 4.911 4.340 0.000 0.000 0.275 93 Q C -0.701 175.326 176.000 0.044 0.000 1.063 93 Q CA -0.586 55.250 55.803 0.055 0.000 0.819 93 Q CB 2.519 31.293 28.738 0.060 0.000 1.356 93 Q HN 0.252 nan 8.270 nan 0.000 0.418 94 G N 1.228 110.060 108.800 0.053 0.000 2.293 94 G HA2 0.027 3.987 3.960 0.000 0.000 0.282 94 G HA3 0.027 3.987 3.960 0.000 0.000 0.282 94 G C -1.722 173.221 174.900 0.071 0.000 1.299 94 G CA -0.648 44.466 45.100 0.023 0.000 1.018 94 G HN 0.829 nan 8.290 nan 0.000 0.478 95 H N -0.682 118.409 119.070 0.035 0.000 2.985 95 H HA 0.719 5.275 4.556 0.000 0.000 0.360 95 H C -0.371 174.971 175.328 0.023 0.000 1.221 95 H CA -0.922 55.147 56.048 0.035 0.000 1.121 95 H CB 1.184 30.971 29.762 0.042 0.000 1.854 95 H HN 0.705 nan 8.280 nan 0.000 0.551 96 R N 0.211 120.806 120.500 0.159 0.000 2.582 96 R HA 0.455 4.795 4.340 0.000 0.000 0.271 96 R C 0.366 176.750 176.300 0.140 0.000 1.078 96 R CA 0.622 56.764 56.100 0.070 0.000 1.127 96 R CB 0.707 31.046 30.300 0.065 0.000 1.038 96 R HN 1.008 nan 8.270 nan 0.000 0.500 97 G N 1.147 109.931 108.800 -0.026 0.000 2.466 97 G HA2 -0.209 3.751 3.960 0.000 0.000 0.316 97 G HA3 -0.209 3.751 3.960 0.000 0.000 0.316 97 G C -1.421 173.394 174.900 -0.141 0.000 1.270 97 G CA -0.872 44.187 45.100 -0.068 0.000 0.982 97 G HN 0.579 nan 8.290 nan 0.000 0.506 98 W N 0.295 121.665 121.300 0.117 0.000 2.251 98 W HA 0.522 5.182 4.660 0.000 0.000 0.327 98 W C 1.549 178.128 176.519 0.100 0.000 1.361 98 W CA -0.394 57.002 57.345 0.085 0.000 1.234 98 W CB 0.461 29.977 29.460 0.095 0.000 1.212 98 W HN 0.404 nan 8.180 nan 0.000 0.557 99 L N 3.843 125.205 121.223 0.231 0.000 2.607 99 L HA 0.210 4.550 4.340 0.000 0.000 0.228 99 L C 0.111 177.071 176.870 0.150 0.000 1.123 99 L CA 0.027 54.919 54.840 0.086 0.000 0.890 99 L CB -0.437 41.587 42.059 -0.059 0.000 1.103 99 L HN 0.165 nan 8.230 nan 0.000 0.468 100 V N -0.816 119.230 119.914 0.219 0.000 2.876 100 V HA 0.228 4.348 4.120 0.000 0.000 0.312 100 V C -0.995 175.173 176.094 0.123 0.000 1.085 100 V CA -0.842 61.540 62.300 0.137 0.000 0.945 100 V CB 2.899 34.777 31.823 0.091 0.000 1.017 100 V HN -0.051 nan 8.190 nan 0.000 0.428 101 D N 2.664 123.109 120.400 0.074 0.000 2.339 101 D HA 0.326 4.966 4.640 0.000 0.000 0.256 101 D C 0.559 176.850 176.300 -0.015 0.000 1.214 101 D CA 0.292 54.325 54.000 0.055 0.000 0.877 101 D CB 0.991 41.824 40.800 0.056 0.000 1.111 101 D HN 0.402 nan 8.370 nan 0.000 0.478 102 L N 2.380 123.578 121.223 -0.043 0.000 2.467 102 L HA 0.064 4.404 4.340 0.000 0.000 0.213 102 L C 2.320 179.155 176.870 -0.059 0.000 1.053 102 L CA 0.497 55.268 54.840 -0.114 0.000 0.847 102 L CB -0.329 41.577 42.059 -0.256 0.000 1.075 102 L HN 0.490 nan 8.230 nan 0.000 0.479 103 T N -2.443 112.126 114.554 0.024 0.000 3.055 103 T HA 0.257 4.607 4.350 0.000 0.000 0.265 103 T C 1.329 176.031 174.700 0.003 0.000 1.111 103 T CA 0.498 62.635 62.100 0.061 0.000 1.118 103 T CB -0.069 68.941 68.868 0.236 0.000 0.909 103 T HN 0.455 nan 8.240 nan 0.000 0.501 104 G N 2.882 111.698 108.800 0.026 0.000 2.550 104 G HA2 -0.350 3.610 3.960 0.000 0.000 0.277 104 G HA3 -0.350 3.610 3.960 0.000 0.000 0.277 104 G C 0.436 175.392 174.900 0.093 0.000 1.190 104 G CA 0.345 45.465 45.100 0.034 0.000 0.971 104 G HN 0.835 nan 8.290 nan 0.000 0.559 105 E N -0.224 120.025 120.200 0.082 0.000 2.465 105 E HA 0.421 4.771 4.350 0.000 0.000 0.195 105 E C 0.949 177.543 176.600 -0.010 0.000 1.028 105 E CA -0.368 56.092 56.400 0.100 0.000 0.899 105 E CB 0.288 30.078 29.700 0.149 0.000 1.032 105 E HN 0.428 nan 8.360 nan 0.000 0.468 106 L N 3.087 124.332 121.223 0.037 0.000 2.328 106 L HA 0.256 4.596 4.340 0.000 0.000 0.280 106 L C -0.402 176.567 176.870 0.165 0.000 1.111 106 L CA -0.714 54.175 54.840 0.083 0.000 0.909 106 L CB 0.761 42.875 42.059 0.091 0.000 1.277 106 L HN 0.136 nan 8.230 nan 0.000 0.433 107 V N 0.362 120.323 119.914 0.079 0.000 3.103 107 V HA 0.881 5.001 4.120 0.000 0.000 0.318 107 V C 0.749 176.882 176.094 0.066 0.000 1.114 107 V CA 0.010 62.370 62.300 0.100 0.000 1.020 107 V CB 1.436 33.301 31.823 0.070 0.000 1.085 107 V HN 0.789 nan 8.190 nan 0.000 0.446 108 G N 0.044 108.876 108.800 0.055 0.000 2.147 108 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 108 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 108 G C 0.130 175.013 174.900 -0.027 0.000 1.005 108 G CA 0.137 45.247 45.100 0.016 0.000 0.713 108 G HN 1.147 nan 8.290 nan 0.000 0.515 109 C N -0.167 119.096 119.300 -0.063 0.000 2.345 109 C HA 0.825 5.285 4.460 0.000 0.000 0.370 109 C C 1.010 175.858 174.990 -0.237 0.000 1.209 109 C CA -0.194 58.731 59.018 -0.155 0.000 2.133 109 C CB 1.889 29.480 27.740 -0.249 0.000 2.293 109 C HN 0.483 nan 8.230 nan 0.000 0.544 110 S N 1.715 117.278 115.700 -0.227 0.000 2.060 110 S HA 0.270 4.740 4.470 0.000 0.000 0.156 110 S C -2.729 171.778 174.600 -0.155 0.000 1.690 110 S CA -0.404 57.679 58.200 -0.195 0.000 1.238 110 S CB 0.069 63.159 63.200 -0.183 0.000 1.150 110 S HN 0.587 nan 8.310 nan 0.000 0.437 111 P HA -0.054 nan 4.420 nan 0.000 0.260 111 P C 0.170 177.395 177.300 -0.124 0.000 1.172 111 P CA 0.095 62.953 63.100 -0.403 0.000 0.760 111 P CB 0.378 31.473 31.700 -1.008 0.000 0.773 112 V N 5.641 125.511 119.914 -0.073 0.000 2.540 112 V HA -0.048 4.072 4.120 0.000 0.000 0.297 112 V C 1.179 177.258 176.094 -0.026 0.000 1.024 112 V CA 0.688 62.920 62.300 -0.113 0.000 1.105 112 V CB 0.883 32.523 31.823 -0.305 0.000 0.938 112 V HN 0.420 nan 8.190 nan 0.000 0.482 113 V N 6.203 126.121 119.914 0.006 0.000 3.431 113 V HA 0.686 4.806 4.120 0.000 0.000 0.253 113 V C 0.673 176.771 176.094 0.007 0.000 1.184 113 V CA 1.133 63.441 62.300 0.012 0.000 1.104 113 V CB 0.261 32.081 31.823 -0.004 0.000 0.799 113 V HN 1.334 nan 8.190 nan 0.000 0.462 114 A N -0.353 122.490 122.820 0.037 0.000 2.515 114 A HA 0.672 4.992 4.320 0.000 0.000 0.292 114 A C -1.208 176.450 177.584 0.124 0.000 1.065 114 A CA -0.389 51.679 52.037 0.052 0.000 0.641 114 A CB 1.096 20.100 19.000 0.007 0.000 1.306 114 A HN 0.221 nan 8.150 nan 0.000 0.441 115 E N -0.178 120.105 120.200 0.138 0.000 2.256 115 E HA 0.691 5.041 4.350 0.000 0.000 0.268 115 E C -2.069 174.700 176.600 0.282 0.000 0.877 115 E CA -0.403 56.106 56.400 0.182 0.000 0.757 115 E CB 1.566 31.302 29.700 0.060 0.000 1.183 115 E HN 0.896 nan 8.360 nan 0.000 0.418 116 F N 2.401 122.447 119.950 0.161 0.000 2.628 116 F HA 0.466 4.993 4.527 0.000 0.000 0.309 116 F C 0.542 176.423 175.800 0.136 0.000 1.108 116 F CA 0.274 58.336 58.000 0.103 0.000 0.971 116 F CB 1.977 40.990 39.000 0.022 0.000 1.279 116 F HN 0.607 nan 8.300 nan 0.000 0.441 117 G N 2.564 110.867 108.800 -0.827 0.000 2.337 117 G HA2 0.108 4.068 3.960 0.000 0.000 0.290 117 G HA3 0.108 4.068 3.960 0.000 0.000 0.290 117 G C 1.152 175.858 174.900 -0.324 0.000 1.003 117 G CA 1.198 45.950 45.100 -0.580 0.000 0.825 117 G HN 2.392 nan 8.290 nan 0.000 0.509 118 G N -2.094 106.533 108.800 -0.288 0.000 2.157 118 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 118 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 118 G C 0.047 174.621 174.900 -0.543 0.000 0.979 118 G CA 0.690 45.562 45.100 -0.379 0.000 0.650 118 G HN 1.326 nan 8.290 nan 0.000 0.529 119 H N -0.281 118.718 119.070 -0.119 0.000 2.637 119 H HA 0.503 5.059 4.556 0.000 0.000 0.363 119 H C 0.231 175.484 175.328 -0.125 0.000 1.131 119 H CA -0.679 55.229 56.048 -0.233 0.000 1.183 119 H CB 1.283 30.671 29.762 -0.623 0.000 1.637 119 H HN 0.211 nan 8.280 nan 0.000 0.531 120 R N 1.905 122.361 120.500 -0.073 0.000 2.349 120 R HA 0.305 4.646 4.340 0.000 0.000 0.299 120 R C -0.846 175.373 176.300 -0.135 0.000 1.027 120 R CA -0.410 55.612 56.100 -0.130 0.000 0.958 120 R CB 0.856 30.884 30.300 -0.453 0.000 1.047 120 R HN 0.466 nan 8.270 nan 0.000 0.468 121 Y N 0.295 120.626 120.300 0.052 0.000 2.409 121 Y HA 0.446 4.996 4.550 0.000 0.000 0.339 121 Y C 0.406 176.388 175.900 0.137 0.000 1.033 121 Y CA -0.758 57.425 58.100 0.138 0.000 1.094 121 Y CB 1.989 40.497 38.460 0.080 0.000 1.210 121 Y HN 0.618 nan 8.280 nan 0.000 0.456 122 A N 1.662 124.677 122.820 0.324 0.000 2.302 122 A HA 0.593 4.913 4.320 0.000 0.000 0.285 122 A C 0.142 177.782 177.584 0.093 0.000 1.105 122 A CA -0.424 51.746 52.037 0.222 0.000 0.816 122 A CB 0.158 19.233 19.000 0.126 0.000 1.067 122 A HN 0.783 nan 8.150 nan 0.000 0.489 123 S N 0.541 116.251 115.700 0.016 0.000 2.652 123 S HA 0.814 5.284 4.470 0.000 0.000 0.267 123 S C 0.747 175.329 174.600 -0.030 0.000 1.201 123 S CA 0.182 58.370 58.200 -0.020 0.000 0.996 123 S CB 0.600 63.763 63.200 -0.063 0.000 1.054 123 S HN 2.699 nan 8.310 nan 0.000 0.561 124 G N -0.001 108.788 108.800 -0.018 0.000 2.472 124 G HA2 -0.069 3.891 3.960 0.000 0.000 0.205 124 G HA3 -0.069 3.891 3.960 0.000 0.000 0.205 124 G C -0.683 174.215 174.900 -0.004 0.000 1.270 124 G CA -0.190 44.903 45.100 -0.011 0.000 0.974 124 G HN 1.129 nan 8.290 nan 0.000 0.542 125 M N 0.307 119.902 119.600 -0.008 0.000 2.300 125 M HA 0.684 5.164 4.480 0.000 0.000 0.348 125 M C -0.702 175.591 176.300 -0.011 0.000 1.151 125 M CA -0.820 54.475 55.300 -0.008 0.000 1.046 125 M CB 1.720 34.317 32.600 -0.005 0.000 1.647 125 M HN 0.600 nan 8.290 nan 0.000 0.451 126 V N 6.787 126.692 119.914 -0.015 0.000 2.378 126 V HA 0.440 4.560 4.120 0.000 0.000 0.288 126 V C -0.261 175.823 176.094 -0.017 0.000 1.016 126 V CA -0.578 61.713 62.300 -0.015 0.000 0.840 126 V CB 1.365 33.174 31.823 -0.023 0.000 0.994 126 V HN 0.796 nan 8.190 nan 0.000 0.431 127 I N 4.925 125.494 120.570 -0.003 0.000 2.353 127 I HA 0.401 4.571 4.170 0.000 0.000 0.293 127 I C -0.428 175.697 176.117 0.014 0.000 0.992 127 I CA -0.605 60.701 61.300 0.010 0.000 1.268 127 I CB 1.932 39.947 38.000 0.025 0.000 1.387 127 I HN 0.281 nan 8.210 nan 0.000 0.478 128 V N 5.972 125.893 119.914 0.011 0.000 2.334 128 V HA 0.481 4.601 4.120 0.000 0.000 0.281 128 V C 0.068 176.223 176.094 0.102 0.000 1.016 128 V CA -0.089 62.227 62.300 0.026 0.000 0.832 128 V CB 1.281 33.051 31.823 -0.088 0.000 0.999 128 V HN 0.888 nan 8.190 nan 0.000 0.439 129 T N 2.785 117.441 114.554 0.171 0.000 2.612 129 T HA 0.884 5.234 4.350 0.000 0.000 0.296 129 T C -0.281 174.524 174.700 0.175 0.000 1.148 129 T CA 0.391 62.587 62.100 0.160 0.000 1.077 129 T CB 1.610 70.534 68.868 0.093 0.000 1.591 129 T HN 1.646 nan 8.240 nan 0.000 0.479 130 G N 0.917 109.773 108.800 0.093 0.000 2.381 130 G HA2 0.262 4.222 3.960 0.000 0.000 0.672 130 G HA3 0.262 4.222 3.960 0.000 0.000 0.672 130 G C -1.578 173.331 174.900 0.015 0.000 1.324 130 G CA -0.224 44.898 45.100 0.036 0.000 0.975 130 G HN 0.673 nan 8.290 nan 0.000 0.593 131 K N -0.098 120.289 120.400 -0.021 0.000 2.259 131 K HA 0.763 5.083 4.320 0.000 0.000 0.252 131 K C 0.404 176.972 176.600 -0.053 0.000 0.936 131 K CA 0.282 56.557 56.287 -0.021 0.000 0.810 131 K CB 1.695 34.184 32.500 -0.017 0.000 1.143 131 K HN 2.383 nan 8.250 nan 0.000 0.427 132 G N 1.791 110.567 108.800 -0.041 0.000 2.357 132 G HA2 -0.126 3.834 3.960 0.000 0.000 0.289 132 G HA3 -0.126 3.834 3.960 0.000 0.000 0.289 132 G C -0.461 174.417 174.900 -0.037 0.000 1.302 132 G CA -0.725 44.338 45.100 -0.061 0.000 0.936 132 G HN 0.565 nan 8.290 nan 0.000 0.513 133 N N -0.029 118.646 118.700 -0.042 0.000 2.300 133 N HA 0.030 4.770 4.740 0.000 0.000 0.179 133 N C 1.230 176.763 175.510 0.038 0.000 1.016 133 N CA 1.010 54.060 53.050 -0.001 0.000 0.876 133 N CB -0.104 38.383 38.487 0.000 0.000 0.979 133 N HN 0.452 nan 8.380 nan 0.000 0.432 134 S N 0.719 116.410 115.700 -0.014 0.000 2.546 134 S HA 0.194 4.664 4.470 0.000 0.000 0.290 134 S C 0.825 175.593 174.600 0.281 0.000 1.262 134 S CA -0.435 57.822 58.200 0.095 0.000 1.083 134 S CB 0.428 63.467 63.200 -0.268 0.000 0.859 134 S HN 0.286 nan 8.310 nan 0.000 0.495 135 G N 2.782 111.805 108.800 0.372 0.000 2.380 135 G HA2 0.263 4.223 3.960 0.000 0.000 0.262 135 G HA3 0.263 4.223 3.960 0.000 0.000 0.262 135 G C 0.522 175.638 174.900 0.360 0.000 1.243 135 G CA -0.614 44.679 45.100 0.321 0.000 0.865 135 G HN 0.605 nan 8.290 nan 0.000 0.513 136 K N 1.250 121.813 120.400 0.272 0.000 2.103 136 K HA -0.016 4.304 4.320 0.000 0.000 0.204 136 K C 2.748 179.377 176.600 0.047 0.000 1.052 136 K CA 1.380 57.757 56.287 0.150 0.000 0.945 136 K CB -0.258 32.326 32.500 0.140 0.000 0.722 136 K HN 0.474 nan 8.250 nan 0.000 0.443 137 T N 1.425 116.045 114.554 0.110 0.000 2.684 137 T HA -0.088 4.262 4.350 0.000 0.000 0.267 137 T C -1.030 173.778 174.700 0.180 0.000 1.036 137 T CA 1.445 63.633 62.100 0.147 0.000 1.148 137 T CB -0.848 68.129 68.868 0.182 0.000 0.863 137 T HN 0.128 nan 8.240 nan 0.000 0.436 138 P HA 0.004 nan 4.420 nan 0.000 0.218 138 P C 1.664 178.953 177.300 -0.018 0.000 1.149 138 P CA 0.457 63.646 63.100 0.149 0.000 0.817 138 P CB -0.108 31.757 31.700 0.275 0.000 0.785 139 L N 0.410 121.544 121.223 -0.148 0.000 2.056 139 L HA -0.089 4.251 4.340 0.000 0.000 0.207 139 L C 2.106 178.753 176.870 -0.371 0.000 1.078 139 L CA 2.093 56.689 54.840 -0.407 0.000 0.749 139 L CB -1.196 40.352 42.059 -0.852 0.000 0.901 139 L HN -0.054 nan 8.230 nan 0.000 0.433 140 V N -2.771 116.965 119.914 -0.297 0.000 2.427 140 V HA -0.249 3.871 4.120 0.000 0.000 0.248 140 V C 2.527 178.363 176.094 -0.429 0.000 1.051 140 V CA 1.454 63.547 62.300 -0.343 0.000 1.048 140 V CB -1.205 30.441 31.823 -0.294 0.000 0.666 140 V HN 0.446 nan 8.190 nan 0.000 0.456 141 H N 0.973 119.900 119.070 -0.237 0.000 2.389 141 H HA 0.124 4.680 4.556 0.000 0.000 0.299 141 H C 2.521 177.615 175.328 -0.391 0.000 1.081 141 H CA 1.875 57.754 56.048 -0.282 0.000 1.345 141 H CB -0.181 29.552 29.762 -0.048 0.000 1.393 141 H HN 0.585 nan 8.280 nan 0.000 0.520 142 A N 0.969 123.671 122.820 -0.197 0.000 1.930 142 A HA -0.110 4.210 4.320 0.000 0.000 0.217 142 A C 2.447 179.791 177.584 -0.400 0.000 1.175 142 A CA 0.976 52.864 52.037 -0.248 0.000 0.627 142 A CB -0.604 18.265 19.000 -0.218 0.000 0.815 142 A HN 0.253 nan 8.150 nan 0.000 0.443 143 L N 0.036 120.991 121.223 -0.447 0.000 2.093 143 L HA 0.041 4.381 4.340 0.000 0.000 0.208 143 L C 2.391 178.913 176.870 -0.580 0.000 1.085 143 L CA 1.958 56.489 54.840 -0.515 0.000 0.755 143 L CB -1.001 40.788 42.059 -0.449 0.000 0.904 143 L HN 0.313 nan 8.230 nan 0.000 0.435 144 G N -1.263 107.125 108.800 -0.687 0.000 2.418 144 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 144 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 144 G C 1.516 175.961 174.900 -0.759 0.000 1.158 144 G CA 0.649 45.218 45.100 -0.886 0.000 0.771 144 G HN 0.401 nan 8.290 nan 0.000 0.545 145 E N 1.104 120.888 120.200 -0.693 0.000 2.072 145 E HA -0.050 4.300 4.350 0.000 0.000 0.191 145 E C 2.802 179.223 176.600 -0.298 0.000 0.985 145 E CA 1.154 57.410 56.400 -0.240 0.000 0.801 145 E CB -0.330 29.320 29.700 -0.084 0.000 0.750 145 E HN 0.280 nan 8.360 nan 0.000 0.452 146 A N 1.112 123.617 122.820 -0.525 0.000 1.898 146 A HA -0.083 4.237 4.320 0.000 0.000 0.216 146 A C 2.423 179.619 177.584 -0.647 0.000 1.181 146 A CA 1.056 52.586 52.037 -0.846 0.000 0.620 146 A CB -0.570 17.434 19.000 -1.659 0.000 0.819 146 A HN 0.290 nan 8.150 nan 0.000 0.442 147 L N -0.867 120.030 121.223 -0.544 0.000 2.240 147 L HA -0.017 4.323 4.340 0.000 0.000 0.211 147 L C 2.736 179.479 176.870 -0.212 0.000 1.106 147 L CA 0.726 55.352 54.840 -0.358 0.000 0.793 147 L CB -0.761 41.077 42.059 -0.368 0.000 0.927 147 L HN 0.487 nan 8.230 nan 0.000 0.446 148 G N -0.279 108.407 108.800 -0.191 0.000 2.418 148 G HA2 0.059 4.019 3.960 0.000 0.000 0.217 148 G HA3 0.059 4.019 3.960 0.000 0.000 0.217 148 G C 1.272 176.138 174.900 -0.058 0.000 1.158 148 G CA 0.919 45.969 45.100 -0.084 0.000 0.771 148 G HN 0.524 nan 8.290 nan 0.000 0.545 149 G N 0.444 109.204 108.800 -0.066 0.000 2.675 149 G HA2 -0.397 3.563 3.960 0.000 0.000 0.312 149 G HA3 -0.397 3.563 3.960 0.000 0.000 0.312 149 G C 1.224 176.128 174.900 0.007 0.000 1.186 149 G CA 0.974 46.065 45.100 -0.015 0.000 0.965 149 G HN 0.540 nan 8.290 nan 0.000 0.548 150 K N 1.475 121.883 120.400 0.014 0.000 2.365 150 K HA 0.149 4.469 4.320 0.000 0.000 0.197 150 K C -0.010 176.600 176.600 0.017 0.000 1.042 150 K CA 0.801 57.099 56.287 0.019 0.000 0.987 150 K CB 0.074 32.589 32.500 0.023 0.000 0.779 150 K HN 0.455 nan 8.250 nan 0.000 0.484 151 D N 1.080 121.487 120.400 0.011 0.000 2.217 151 D HA 0.177 4.817 4.640 0.000 0.000 0.248 151 D C -0.229 176.078 176.300 0.011 0.000 1.008 151 D CA -0.327 53.681 54.000 0.013 0.000 0.914 151 D CB 1.276 42.082 40.800 0.010 0.000 1.182 151 D HN -0.162 nan 8.370 nan 0.000 0.451 152 K N 0.357 120.752 120.400 -0.008 0.000 2.126 152 K HA 0.257 4.577 4.320 0.000 0.000 0.257 152 K C -0.382 176.183 176.600 -0.058 0.000 1.007 152 K CA -0.540 55.711 56.287 -0.060 0.000 0.928 152 K CB 0.664 33.082 32.500 -0.136 0.000 1.013 152 K HN 0.434 nan 8.250 nan 0.000 0.473 153 Y N -1.370 118.846 120.300 -0.140 0.000 2.457 153 Y HA 0.648 5.198 4.550 0.000 0.000 0.333 153 Y C -0.569 175.195 175.900 -0.227 0.000 1.119 153 Y CA -1.448 56.546 58.100 -0.176 0.000 1.143 153 Y CB 0.997 39.365 38.460 -0.154 0.000 1.230 153 Y HN 0.477 nan 8.280 nan 0.000 0.469 154 A N 1.933 124.651 122.820 -0.171 0.000 2.301 154 A HA 0.668 4.988 4.320 0.000 0.000 0.312 154 A C -0.531 177.027 177.584 -0.044 0.000 1.182 154 A CA -0.604 51.272 52.037 -0.267 0.000 0.826 154 A CB 0.263 19.055 19.000 -0.346 0.000 1.134 154 A HN 0.810 nan 8.150 nan 0.000 0.501 155 T N 2.053 116.565 114.554 -0.069 0.000 2.786 155 T HA 0.479 4.829 4.350 0.000 0.000 0.283 155 T C -0.569 174.131 174.700 0.000 0.000 0.992 155 T CA -0.263 61.852 62.100 0.026 0.000 0.954 155 T CB 1.088 70.015 68.868 0.097 0.000 0.934 155 T HN 0.396 nan 8.240 nan 0.000 0.440 156 V N 5.083 125.016 119.914 0.030 0.000 2.370 156 V HA 0.455 4.575 4.120 0.000 0.000 0.283 156 V C 0.274 176.435 176.094 0.111 0.000 1.023 156 V CA -0.789 61.549 62.300 0.063 0.000 0.857 156 V CB 1.129 33.003 31.823 0.084 0.000 0.985 156 V HN 0.701 nan 8.190 nan 0.000 0.443 157 R N 4.085 124.606 120.500 0.034 0.000 2.460 157 R HA 0.687 5.027 4.340 0.000 0.000 0.303 157 R C -1.346 175.038 176.300 0.139 0.000 0.968 157 R CA -0.484 55.567 56.100 -0.081 0.000 0.889 157 R CB 1.960 31.850 30.300 -0.682 0.000 1.123 157 R HN 0.590 nan 8.270 nan 0.000 0.455 158 F N 0.091 120.092 119.950 0.086 0.000 2.635 158 F HA 0.367 4.894 4.527 0.000 0.000 0.314 158 F C 0.418 176.267 175.800 0.081 0.000 1.119 158 F CA -0.226 57.772 58.000 -0.004 0.000 1.000 158 F CB 1.958 40.637 39.000 -0.535 0.000 1.278 158 F HN 0.709 nan 8.300 nan 0.000 0.446 159 G N 3.020 111.354 108.800 -0.777 0.000 2.225 159 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 159 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 159 G C -0.348 174.329 174.900 -0.372 0.000 1.024 159 G CA 0.626 45.291 45.100 -0.725 0.000 0.784 159 G HN 0.729 nan 8.290 nan 0.000 0.507 160 E N -0.076 119.905 120.200 -0.366 0.000 2.207 160 E HA 0.582 4.932 4.350 0.000 0.000 0.270 160 E C -1.911 174.409 176.600 -0.466 0.000 0.927 160 E CA -2.350 53.725 56.400 -0.542 0.000 0.799 160 E CB 1.622 30.744 29.700 -0.965 0.000 1.172 160 E HN 0.015 nan 8.360 nan 0.000 0.404 161 P HA 0.141 nan 4.420 nan 0.000 0.218 161 P C -0.984 176.207 177.300 -0.183 0.000 1.793 161 P CA -0.066 62.917 63.100 -0.194 0.000 0.941 161 P CB -0.084 31.535 31.700 -0.135 0.000 1.919 162 L N 0.279 121.355 121.223 -0.244 0.000 2.301 162 L HA 0.396 4.736 4.340 0.000 0.000 0.264 162 L C 0.896 177.810 176.870 0.075 0.000 1.016 162 L CA -1.137 53.635 54.840 -0.113 0.000 0.821 162 L CB 1.462 43.409 42.059 -0.186 0.000 1.346 162 L HN 0.049 nan 8.230 nan 0.000 0.429 163 S N -0.489 115.272 115.700 0.102 0.000 2.560 163 S HA 0.387 4.857 4.470 0.000 0.000 0.284 163 S C 1.052 175.759 174.600 0.179 0.000 1.327 163 S CA 0.224 58.492 58.200 0.113 0.000 1.055 163 S CB 0.544 63.784 63.200 0.066 0.000 0.868 163 S HN 1.452 nan 8.310 nan 0.000 0.506 164 G N 1.189 110.061 108.800 0.121 0.000 2.175 164 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 164 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 164 G C -0.162 174.781 174.900 0.073 0.000 0.979 164 G CA 0.522 45.670 45.100 0.079 0.000 0.663 164 G HN 0.845 nan 8.290 nan 0.000 0.533 165 Y N 0.798 121.108 120.300 0.016 0.000 2.336 165 Y HA 0.402 4.952 4.550 0.000 0.000 0.335 165 Y C 0.864 176.782 175.900 0.031 0.000 1.046 165 Y CA -0.249 57.863 58.100 0.020 0.000 1.198 165 Y CB 0.790 39.240 38.460 -0.017 0.000 1.182 165 Y HN 0.306 nan 8.280 nan 0.000 0.502 166 N N 1.049 119.841 118.700 0.153 0.000 2.530 166 N HA 0.063 4.803 4.740 0.000 0.000 0.273 166 N C 0.354 175.995 175.510 0.219 0.000 1.173 166 N CA 0.260 53.422 53.050 0.188 0.000 0.967 166 N CB 0.843 39.457 38.487 0.212 0.000 1.109 166 N HN 0.667 nan 8.380 nan 0.000 0.453 167 T N -1.503 113.154 114.554 0.170 0.000 3.170 167 T HA 0.154 4.504 4.350 0.000 0.000 0.288 167 T C -0.275 174.600 174.700 0.293 0.000 0.992 167 T CA -0.552 61.576 62.100 0.047 0.000 0.909 167 T CB -0.219 68.619 68.868 -0.050 0.000 1.133 167 T HN 0.452 nan 8.240 nan 0.000 0.530 168 D N 0.777 121.410 120.400 0.387 0.000 2.317 168 D HA 0.232 4.872 4.640 0.000 0.000 0.234 168 D C 0.454 177.017 176.300 0.437 0.000 1.112 168 D CA -0.844 53.372 54.000 0.359 0.000 0.840 168 D CB 0.961 41.896 40.800 0.226 0.000 1.078 168 D HN 0.070 nan 8.370 nan 0.000 0.486 169 F N 4.822 124.955 119.950 0.305 0.000 2.154 169 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 169 F C 1.621 177.496 175.800 0.124 0.000 1.087 169 F CA 1.487 59.579 58.000 0.153 0.000 1.274 169 F CB 0.121 39.222 39.000 0.169 0.000 1.009 169 F HN 0.380 nan 8.300 nan 0.000 0.485 170 N N -0.018 118.822 118.700 0.233 0.000 2.309 170 N HA -0.117 4.623 4.740 0.000 0.000 0.182 170 N C 1.990 177.515 175.510 0.026 0.000 1.018 170 N CA 1.376 54.497 53.050 0.118 0.000 0.876 170 N CB -0.533 38.066 38.487 0.187 0.000 0.972 170 N HN 0.252 nan 8.380 nan 0.000 0.434 171 V N 0.806 120.759 119.914 0.065 0.000 2.548 171 V HA -0.134 3.986 4.120 0.000 0.000 0.249 171 V C 1.934 178.028 176.094 -0.001 0.000 1.055 171 V CA 0.824 63.156 62.300 0.054 0.000 1.065 171 V CB -0.605 31.282 31.823 0.106 0.000 0.681 171 V HN 0.118 nan 8.190 nan 0.000 0.462 172 F N 1.909 121.685 119.950 -0.289 0.000 2.069 172 F HA -0.211 4.316 4.527 0.000 0.000 0.298 172 F C 2.359 177.871 175.800 -0.481 0.000 1.113 172 F CA 2.276 59.972 58.000 -0.507 0.000 1.214 172 F CB -0.687 37.645 39.000 -1.115 0.000 0.978 172 F HN 0.115 nan 8.300 nan 0.000 0.474 173 V N -1.732 117.779 119.914 -0.673 0.000 2.626 173 V HA -0.212 3.908 4.120 0.000 0.000 0.252 173 V C 2.197 178.071 176.094 -0.367 0.000 1.067 173 V CA 2.232 64.156 62.300 -0.627 0.000 1.081 173 V CB -0.970 30.590 31.823 -0.439 0.000 0.686 173 V HN 0.465 nan 8.190 nan 0.000 0.468 174 D N 0.651 120.931 120.400 -0.201 0.000 2.117 174 D HA -0.207 4.433 4.640 0.000 0.000 0.198 174 D C 1.763 177.932 176.300 -0.218 0.000 0.982 174 D CA 1.784 55.738 54.000 -0.077 0.000 0.828 174 D CB -0.035 40.793 40.800 0.047 0.000 0.967 174 D HN 0.501 nan 8.370 nan 0.000 0.464 175 D N 0.497 120.774 120.400 -0.205 0.000 2.117 175 D HA -0.107 4.533 4.640 0.000 0.000 0.197 175 D C 2.315 178.454 176.300 -0.267 0.000 0.987 175 D CA 0.486 54.377 54.000 -0.182 0.000 0.829 175 D CB -0.270 40.469 40.800 -0.100 0.000 0.961 175 D HN 0.384 nan 8.370 nan 0.000 0.460 176 I N 1.167 121.486 120.570 -0.419 0.000 2.179 176 I HA -0.257 3.913 4.170 0.000 0.000 0.242 176 I C 2.509 178.409 176.117 -0.361 0.000 1.088 176 I CA 1.016 62.063 61.300 -0.422 0.000 1.357 176 I CB -0.256 37.373 38.000 -0.618 0.000 1.051 176 I HN -0.076 nan 8.210 nan 0.000 0.409 177 A N 0.967 123.507 122.820 -0.467 0.000 1.877 177 A HA -0.263 4.057 4.320 0.000 0.000 0.216 177 A C 2.448 179.721 177.584 -0.518 0.000 1.186 177 A CA 1.975 53.659 52.037 -0.590 0.000 0.620 177 A CB -0.711 17.680 19.000 -1.015 0.000 0.822 177 A HN 0.383 nan 8.150 nan 0.000 0.443 178 R N -0.308 119.894 120.500 -0.495 0.000 2.091 178 R HA -0.109 4.231 4.340 0.000 0.000 0.238 178 R C 2.249 178.477 176.300 -0.120 0.000 1.136 178 R CA 1.597 57.523 56.100 -0.291 0.000 0.959 178 R CB -0.463 29.719 30.300 -0.198 0.000 0.856 178 R HN 0.419 nan 8.270 nan 0.000 0.437 179 A N 1.026 123.796 122.820 -0.084 0.000 1.877 179 A HA -0.169 4.151 4.320 0.000 0.000 0.216 179 A C 2.237 179.872 177.584 0.085 0.000 1.186 179 A CA 1.742 53.812 52.037 0.056 0.000 0.620 179 A CB -0.465 18.536 19.000 0.001 0.000 0.822 179 A HN 0.402 nan 8.150 nan 0.000 0.443 180 M N -0.892 118.724 119.600 0.026 0.000 2.374 180 M HA 0.005 4.485 4.480 0.000 0.000 0.264 180 M C 1.874 178.315 176.300 0.235 0.000 1.067 180 M CA 0.928 56.313 55.300 0.142 0.000 1.103 180 M CB -0.337 32.333 32.600 0.116 0.000 1.402 180 M HN 0.349 nan 8.290 nan 0.000 0.444 181 L N -0.563 120.730 121.223 0.116 0.000 2.240 181 L HA -0.142 4.198 4.340 0.000 0.000 0.211 181 L C 1.970 178.863 176.870 0.039 0.000 1.106 181 L CA 1.097 56.015 54.840 0.129 0.000 0.793 181 L CB -0.112 41.960 42.059 0.023 0.000 0.927 181 L HN 0.363 nan 8.230 nan 0.000 0.446 182 Q N -2.157 117.618 119.800 -0.041 0.000 2.280 182 Q HA 0.199 4.539 4.340 0.000 0.000 0.228 182 Q C -0.357 175.361 176.000 -0.470 0.000 0.857 182 Q CA 0.053 55.695 55.803 -0.269 0.000 0.939 182 Q CB 1.061 29.533 28.738 -0.444 0.000 1.114 182 Q HN 0.411 nan 8.270 nan 0.000 0.514 183 H N -1.058 118.138 119.070 0.210 0.000 2.895 183 H HA 0.304 4.860 4.556 0.000 0.000 0.373 183 H C -0.023 175.237 175.328 -0.112 0.000 1.174 183 H CA -0.534 55.570 56.048 0.093 0.000 1.144 183 H CB 1.816 31.579 29.762 0.002 0.000 1.793 183 H HN -0.075 nan 8.280 nan 0.000 0.551 184 R N 0.856 121.073 120.500 -0.472 0.000 2.140 184 R HA 0.149 4.489 4.340 0.000 0.000 0.213 184 R C -0.343 175.749 176.300 -0.347 0.000 1.059 184 R CA 0.554 56.081 56.100 -0.954 0.000 1.000 184 R CB 0.552 30.075 30.300 -1.296 0.000 0.910 184 R HN 0.225 nan 8.270 nan 0.000 0.455 185 V N 2.316 122.126 119.914 -0.174 0.000 2.443 185 V HA 0.393 4.513 4.120 0.000 0.000 0.293 185 V C -0.571 175.505 176.094 -0.029 0.000 1.021 185 V CA -0.613 61.623 62.300 -0.106 0.000 0.848 185 V CB 1.728 33.486 31.823 -0.108 0.000 0.998 185 V HN 0.088 nan 8.190 nan 0.000 0.424 186 I N 4.663 125.210 120.570 -0.038 0.000 2.608 186 I HA 0.628 4.798 4.170 0.000 0.000 0.295 186 I C -0.759 175.331 176.117 -0.046 0.000 1.049 186 I CA -1.036 60.256 61.300 -0.013 0.000 1.063 186 I CB 2.462 40.458 38.000 -0.007 0.000 1.248 186 I HN 0.239 nan 8.210 nan 0.000 0.424 187 V N 6.505 126.406 119.914 -0.022 0.000 2.540 187 V HA 0.480 4.600 4.120 0.000 0.000 0.302 187 V C -0.249 175.830 176.094 -0.024 0.000 1.035 187 V CA -0.454 61.795 62.300 -0.084 0.000 0.873 187 V CB 2.150 33.865 31.823 -0.180 0.000 0.992 187 V HN 0.465 nan 8.190 nan 0.000 0.428 188 I N 3.848 124.418 120.570 0.000 0.000 2.355 188 I HA 0.354 4.524 4.170 0.000 0.000 0.288 188 I C -0.712 175.468 176.117 0.105 0.000 0.999 188 I CA -0.350 61.014 61.300 0.106 0.000 1.163 188 I CB 1.662 39.766 38.000 0.173 0.000 1.316 188 I HN 0.518 nan 8.210 nan 0.000 0.454 189 D N 5.934 126.421 120.400 0.143 0.000 2.396 189 D HA 0.258 4.898 4.640 0.000 0.000 0.225 189 D C -0.310 176.116 176.300 0.209 0.000 1.121 189 D CA 0.495 54.590 54.000 0.159 0.000 0.853 189 D CB 0.865 41.797 40.800 0.220 0.000 1.043 189 D HN 0.513 nan 8.370 nan 0.000 0.500 190 S N 3.322 119.112 115.700 0.150 0.000 2.972 190 S HA -0.151 4.319 4.470 0.000 0.000 0.824 190 S C -0.156 174.539 174.600 0.157 0.000 0.724 190 S CA -0.494 57.777 58.200 0.118 0.000 1.535 190 S CB -1.047 62.193 63.200 0.066 0.000 1.078 190 S HN 0.584 nan 8.310 nan 0.000 0.653 191 L N 4.194 125.508 121.223 0.152 0.000 2.998 191 L HA 0.240 4.580 4.340 0.000 0.000 0.234 191 L C 1.188 178.161 176.870 0.170 0.000 1.350 191 L CA -0.146 54.812 54.840 0.198 0.000 1.202 191 L CB -0.157 42.007 42.059 0.175 0.000 1.583 191 L HN 0.532 nan 8.230 nan 0.000 0.456 192 K N 0.092 120.570 120.400 0.129 0.000 2.136 192 K HA 0.071 4.391 4.320 0.000 0.000 0.237 192 K C 0.858 177.551 176.600 0.155 0.000 1.048 192 K CA -0.241 56.085 56.287 0.065 0.000 0.880 192 K CB 0.484 32.936 32.500 -0.080 0.000 1.105 192 K HN 0.274 nan 8.250 nan 0.000 0.507 193 N N -1.434 117.321 118.700 0.091 0.000 2.782 193 N HA -0.275 4.465 4.740 0.000 0.000 0.218 193 N C 0.165 175.759 175.510 0.141 0.000 0.208 193 N CA 1.659 54.783 53.050 0.123 0.000 3.966 193 N CB -1.352 37.264 38.487 0.216 0.000 0.926 193 N HN 0.394 nan 8.380 nan 0.000 0.246 194 V N 3.555 123.602 119.914 0.222 0.000 2.655 194 V HA 0.296 4.416 4.120 0.000 0.000 0.300 194 V C 1.227 177.409 176.094 0.147 0.000 1.044 194 V CA 0.298 62.718 62.300 0.200 0.000 1.095 194 V CB -0.621 31.382 31.823 0.300 0.000 0.952 194 V HN 0.351 nan 8.190 nan 0.000 0.485 208 S N 5.280 120.935 115.700 -0.076 0.000 2.593 208 S HA 0.370 4.840 4.470 0.000 0.000 0.269 208 S C 1.153 175.716 174.600 -0.062 0.000 1.334 208 S CA -0.280 57.855 58.200 -0.109 0.000 1.015 208 S CB 1.354 64.424 63.200 -0.217 0.000 0.912 208 S HN 0.680 nan 8.310 nan 0.000 0.541 209 R N 1.374 121.850 120.500 -0.039 0.000 2.096 209 R HA -0.055 4.285 4.340 0.000 0.000 0.235 209 R C 2.525 178.876 176.300 0.085 0.000 1.127 209 R CA 1.404 57.528 56.100 0.040 0.000 0.968 209 R CB -1.151 29.163 30.300 0.023 0.000 0.861 209 R HN 0.880 nan 8.270 nan 0.000 0.440 210 G N 0.760 109.550 108.800 -0.017 0.000 2.421 210 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 210 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 210 G C 1.548 176.491 174.900 0.073 0.000 1.171 210 G CA 0.794 45.928 45.100 0.056 0.000 0.775 210 G HN 0.412 nan 8.290 nan 0.000 0.543 211 A N 0.137 122.801 122.820 -0.261 0.000 1.933 211 A HA 0.075 4.395 4.320 0.000 0.000 0.218 211 A C 2.166 179.843 177.584 0.156 0.000 1.175 211 A CA 1.538 53.559 52.037 -0.025 0.000 0.628 211 A CB -0.498 18.423 19.000 -0.132 0.000 0.814 211 A HN 0.393 nan 8.150 nan 0.000 0.444 212 F N 1.090 121.045 119.950 0.008 0.000 2.186 212 F HA -0.114 4.413 4.527 0.000 0.000 0.299 212 F C 1.710 177.545 175.800 0.058 0.000 1.090 212 F CA 1.796 59.816 58.000 0.032 0.000 1.307 212 F CB -0.089 38.917 39.000 0.010 0.000 1.019 212 F HN 0.220 nan 8.300 nan 0.000 0.489 213 D N 0.429 120.895 120.400 0.111 0.000 2.117 213 D HA -0.178 4.462 4.640 0.000 0.000 0.198 213 D C 2.549 178.841 176.300 -0.012 0.000 0.982 213 D CA 0.909 54.930 54.000 0.034 0.000 0.828 213 D CB -0.609 40.264 40.800 0.121 0.000 0.967 213 D HN 0.251 nan 8.370 nan 0.000 0.464 214 L N 0.843 122.114 121.223 0.080 0.000 1.989 214 L HA -0.163 4.177 4.340 0.000 0.000 0.211 214 L C 2.319 179.188 176.870 -0.001 0.000 1.071 214 L CA 1.288 56.170 54.840 0.070 0.000 0.749 214 L CB -0.663 41.529 42.059 0.222 0.000 0.890 214 L HN 0.082 nan 8.230 nan 0.000 0.431 215 L N 0.321 121.532 121.223 -0.019 0.000 2.079 215 L HA -0.188 4.152 4.340 0.000 0.000 0.210 215 L C 2.625 179.418 176.870 -0.129 0.000 1.081 215 L CA 2.348 57.151 54.840 -0.061 0.000 0.752 215 L CB -0.624 41.390 42.059 -0.075 0.000 0.896 215 L HN 0.487 nan 8.230 nan 0.000 0.433 216 S N -2.856 112.706 115.700 -0.229 0.000 2.548 216 S HA 0.067 4.537 4.470 0.000 0.000 0.215 216 S C 1.167 175.706 174.600 -0.102 0.000 0.976 216 S CA 0.322 58.399 58.200 -0.205 0.000 0.908 216 S CB -0.199 62.793 63.200 -0.347 0.000 0.781 216 S HN 0.474 nan 8.310 nan 0.000 0.519 217 D N 1.300 121.655 120.400 -0.075 0.000 2.525 217 D HA 0.271 4.911 4.640 0.000 0.000 0.248 217 D C 1.688 177.969 176.300 -0.032 0.000 1.000 217 D CA 0.034 54.010 54.000 -0.040 0.000 0.923 217 D CB -0.345 40.432 40.800 -0.039 0.000 1.101 217 D HN 0.316 nan 8.370 nan 0.000 0.493 218 I N 1.511 122.055 120.570 -0.044 0.000 2.185 218 I HA -0.250 3.920 4.170 0.000 0.000 0.246 218 I C 2.098 178.212 176.117 -0.005 0.000 1.088 218 I CA 1.745 63.020 61.300 -0.041 0.000 1.347 218 I CB -0.047 37.922 38.000 -0.051 0.000 1.041 218 I HN 0.023 nan 8.210 nan 0.000 0.415 219 G N -0.217 108.582 108.800 -0.002 0.000 2.421 219 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 219 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 219 G C 1.725 176.645 174.900 0.034 0.000 1.171 219 G CA 0.727 45.832 45.100 0.008 0.000 0.775 219 G HN 0.567 nan 8.290 nan 0.000 0.543 220 A N 0.467 123.313 122.820 0.044 0.000 1.930 220 A HA 0.079 4.399 4.320 0.000 0.000 0.217 220 A C 2.470 180.156 177.584 0.171 0.000 1.175 220 A CA 1.740 53.828 52.037 0.086 0.000 0.627 220 A CB -0.340 18.710 19.000 0.082 0.000 0.815 220 A HN 0.386 nan 8.150 nan 0.000 0.443 221 M N -0.436 119.261 119.600 0.161 0.000 2.086 221 M HA -0.165 4.315 4.480 0.000 0.000 0.261 221 M C 2.557 179.122 176.300 0.443 0.000 1.067 221 M CA 1.637 57.115 55.300 0.296 0.000 1.116 221 M CB -0.438 32.158 32.600 -0.006 0.000 1.348 221 M HN 0.464 nan 8.290 nan 0.000 0.407 222 A N 0.281 123.234 122.820 0.220 0.000 1.877 222 A HA -0.050 4.270 4.320 0.000 0.000 0.216 222 A C 2.367 180.033 177.584 0.135 0.000 1.186 222 A CA 1.922 54.070 52.037 0.184 0.000 0.620 222 A CB -1.034 18.017 19.000 0.084 0.000 0.822 222 A HN 0.506 nan 8.150 nan 0.000 0.443 223 A N -0.651 122.210 122.820 0.069 0.000 1.933 223 A HA -0.055 4.265 4.320 0.000 0.000 0.218 223 A C 2.414 179.962 177.584 -0.060 0.000 1.175 223 A CA 2.028 54.035 52.037 -0.049 0.000 0.628 223 A CB -0.754 18.206 19.000 -0.068 0.000 0.814 223 A HN 0.447 nan 8.150 nan 0.000 0.444 224 S N -0.843 114.928 115.700 0.118 0.000 2.383 224 S HA -0.124 4.346 4.470 0.000 0.000 0.227 224 S C 2.088 176.796 174.600 0.180 0.000 1.026 224 S CA 1.552 59.859 58.200 0.179 0.000 0.981 224 S CB -0.243 63.081 63.200 0.206 0.000 0.818 224 S HN 0.649 nan 8.310 nan 0.000 0.472 225 R N 0.946 121.514 120.500 0.112 0.000 2.115 225 R HA 0.080 4.420 4.340 0.000 0.000 0.226 225 R C 1.336 177.827 176.300 0.317 0.000 1.100 225 R CA 1.421 57.563 56.100 0.070 0.000 0.980 225 R CB -0.499 29.925 30.300 0.206 0.000 0.875 225 R HN 0.410 nan 8.270 nan 0.000 0.445 226 G N -0.988 107.944 108.800 0.219 0.000 2.144 226 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 226 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 226 G C 0.239 175.286 174.900 0.246 0.000 0.988 226 G CA 0.124 45.337 45.100 0.188 0.000 0.659 226 G HN 0.608 nan 8.290 nan 0.000 0.522 227 C N -0.888 118.549 119.300 0.228 0.000 2.349 227 C HA 0.918 5.378 4.460 0.000 0.000 0.361 227 C C 0.732 175.737 174.990 0.024 0.000 1.189 227 C CA -0.902 58.169 59.018 0.088 0.000 2.155 227 C CB 1.792 29.628 27.740 0.160 0.000 2.336 227 C HN 1.033 nan 8.230 nan 0.000 0.540 228 V N 1.996 121.889 119.914 -0.034 0.000 2.495 228 V HA 0.683 4.803 4.120 0.000 0.000 0.298 228 V C -0.648 175.422 176.094 -0.040 0.000 1.031 228 V CA -0.250 62.030 62.300 -0.033 0.000 0.871 228 V CB 1.820 33.611 31.823 -0.053 0.000 0.988 228 V HN 0.912 nan 8.190 nan 0.000 0.432 229 V N 8.270 128.167 119.914 -0.029 0.000 2.357 229 V HA 0.489 4.609 4.120 0.000 0.000 0.284 229 V C -0.065 176.001 176.094 -0.047 0.000 1.018 229 V CA -0.345 61.935 62.300 -0.034 0.000 0.841 229 V CB 1.438 33.248 31.823 -0.021 0.000 0.991 229 V HN 0.719 nan 8.190 nan 0.000 0.437 230 I N 4.914 125.438 120.570 -0.077 0.000 2.307 230 I HA 0.639 4.809 4.170 0.000 0.000 0.287 230 I C 0.456 176.527 176.117 -0.076 0.000 1.054 230 I CA -0.157 61.083 61.300 -0.101 0.000 1.218 230 I CB 1.207 39.097 38.000 -0.182 0.000 1.398 230 I HN 0.636 nan 8.210 nan 0.000 0.475 231 A N 4.848 127.647 122.820 -0.034 0.000 2.318 231 A HA 0.704 5.024 4.320 0.000 0.000 0.324 231 A C 0.116 177.706 177.584 0.011 0.000 1.170 231 A CA -0.547 51.496 52.037 0.010 0.000 0.810 231 A CB 1.014 20.049 19.000 0.058 0.000 1.198 231 A HN 0.678 nan 8.150 nan 0.000 0.484 232 S N 1.491 117.205 115.700 0.023 0.000 2.562 232 S HA 0.641 5.111 4.470 0.000 0.000 0.275 232 S C -0.602 174.037 174.600 0.065 0.000 1.281 232 S CA -0.470 57.750 58.200 0.034 0.000 1.045 232 S CB 1.139 64.360 63.200 0.035 0.000 0.962 232 S HN 1.332 nan 8.310 nan 0.000 0.503 233 L N 2.498 123.762 121.223 0.069 0.000 2.504 233 L HA 0.546 4.886 4.340 0.000 0.000 0.265 233 L C -1.647 175.265 176.870 0.070 0.000 0.975 233 L CA -0.522 54.361 54.840 0.072 0.000 0.864 233 L CB 1.148 43.249 42.059 0.070 0.000 1.212 233 L HN 0.770 nan 8.230 nan 0.000 0.416 234 N N 6.580 125.316 118.700 0.060 0.000 2.422 234 N HA 0.435 5.175 4.740 0.000 0.000 0.264 234 N C -2.185 173.350 175.510 0.042 0.000 1.063 234 N CA -1.147 51.935 53.050 0.053 0.000 0.959 234 N CB 0.980 39.491 38.487 0.041 0.000 1.087 234 N HN 0.446 nan 8.380 nan 0.000 0.483 235 P HA 0.016 nan 4.420 nan 0.000 0.249 235 P C 0.161 177.474 177.300 0.021 0.000 1.686 235 P CA 0.059 63.177 63.100 0.031 0.000 0.873 235 P CB -0.083 31.634 31.700 0.029 0.000 1.828 236 T N -0.238 114.328 114.554 0.019 0.000 2.570 236 T HA -0.141 4.209 4.350 0.000 0.000 0.266 236 T C 0.962 175.667 174.700 0.007 0.000 1.071 236 T CA 1.366 63.472 62.100 0.010 0.000 1.172 236 T CB -0.920 67.950 68.868 0.003 0.000 0.864 236 T HN 0.317 nan 8.240 nan 0.000 0.421 237 S N 2.706 118.412 115.700 0.009 0.000 3.184 237 S HA 0.066 4.536 4.470 0.000 0.000 0.376 237 S C 0.220 174.825 174.600 0.008 0.000 1.163 237 S CA 0.079 58.284 58.200 0.008 0.000 1.314 237 S CB -1.269 61.939 63.200 0.013 0.000 0.962 237 S HN 0.619 nan 8.310 nan 0.000 0.543 238 N N 1.345 120.048 118.700 0.004 0.000 4.753 238 N HA -0.173 4.567 4.740 0.000 0.000 0.349 238 N C -0.492 175.020 175.510 0.003 0.000 1.769 238 N CA 0.321 53.373 53.050 0.003 0.000 2.863 238 N CB -0.286 38.204 38.487 0.005 0.000 0.423 238 N HN 0.675 nan 8.380 nan 0.000 0.781 239 D N -0.462 119.939 120.400 0.001 0.000 2.500 239 D HA 0.101 4.741 4.640 0.000 0.000 0.217 239 D C -0.179 176.120 176.300 -0.002 0.000 1.159 239 D CA -0.085 53.915 54.000 -0.000 0.000 0.828 239 D CB 0.365 41.163 40.800 -0.003 0.000 1.039 239 D HN 0.482 nan 8.370 nan 0.000 0.512 240 D N 0.298 120.698 120.400 -0.001 0.000 2.335 240 D HA -0.040 4.600 4.640 0.000 0.000 0.236 240 D C 0.280 176.579 176.300 -0.001 0.000 1.297 240 D CA 0.132 54.131 54.000 -0.001 0.000 0.906 240 D CB 0.826 41.626 40.800 0.000 0.000 1.164 240 D HN -0.248 nan 8.370 nan 0.000 0.469 241 K N 1.329 121.728 120.400 -0.002 0.000 3.077 241 K HA 0.111 4.431 4.320 0.000 0.000 0.269 241 K C 0.429 177.030 176.600 0.001 0.000 0.973 241 K CA 0.072 56.357 56.287 -0.002 0.000 1.162 241 K CB -0.354 32.144 32.500 -0.004 0.000 1.079 241 K HN 0.357 nan 8.250 nan 0.000 0.456 242 I N 0.271 120.843 120.570 0.004 0.000 3.684 242 I HA -0.096 4.074 4.170 0.000 0.000 0.304 242 I C 1.469 177.592 176.117 0.010 0.000 1.278 242 I CA 0.564 61.868 61.300 0.007 0.000 1.272 242 I CB -0.779 37.225 38.000 0.008 0.000 1.029 242 I HN 0.028 nan 8.210 nan 0.000 0.458 243 V N -1.365 118.554 119.914 0.008 0.000 3.241 243 V HA -0.083 4.037 4.120 0.000 0.000 0.269 243 V C 1.852 177.953 176.094 0.012 0.000 1.151 243 V CA 1.285 63.592 62.300 0.011 0.000 1.158 243 V CB -0.669 31.157 31.823 0.005 0.000 0.764 243 V HN 0.148 nan 8.190 nan 0.000 0.508 244 E N -0.178 120.028 120.200 0.009 0.000 2.442 244 E HA 0.128 4.478 4.350 0.000 0.000 0.195 244 E C 1.475 178.083 176.600 0.014 0.000 1.030 244 E CA 0.481 56.887 56.400 0.009 0.000 0.869 244 E CB 0.194 29.897 29.700 0.006 0.000 0.857 244 E HN 0.649 nan 8.360 nan 0.000 0.505 245 L N -0.126 121.107 121.223 0.016 0.000 2.013 245 L HA -0.079 4.261 4.340 0.000 0.000 0.204 245 L C 2.228 179.114 176.870 0.027 0.000 1.081 245 L CA 1.777 56.629 54.840 0.021 0.000 0.751 245 L CB -0.951 41.121 42.059 0.021 0.000 0.901 245 L HN 0.132 nan 8.230 nan 0.000 0.440 246 V N -1.486 118.446 119.914 0.029 0.000 2.380 246 V HA -0.227 3.893 4.120 0.000 0.000 0.251 246 V C 1.774 177.888 176.094 0.033 0.000 1.063 246 V CA 1.700 64.021 62.300 0.036 0.000 1.055 246 V CB -1.298 30.549 31.823 0.039 0.000 0.657 246 V HN 0.499 nan 8.190 nan 0.000 0.455 247 K N -0.158 120.259 120.400 0.028 0.000 2.156 247 K HA 0.063 4.383 4.320 0.000 0.000 0.242 247 K C 1.219 177.830 176.600 0.020 0.000 1.033 247 K CA 0.649 56.950 56.287 0.024 0.000 0.878 247 K CB 0.487 32.999 32.500 0.020 0.000 1.057 247 K HN 0.432 nan 8.250 nan 0.000 0.505 248 E N 0.011 120.220 120.200 0.015 0.000 4.609 248 E HA -0.348 4.002 4.350 0.000 0.000 0.178 248 E C 0.996 177.605 176.600 0.016 0.000 1.274 248 E CA 2.696 59.103 56.400 0.012 0.000 2.344 248 E CB -1.851 27.857 29.700 0.013 0.000 1.833 248 E HN 0.669 nan 8.360 nan 0.000 0.404 249 A N -0.073 122.761 122.820 0.022 0.000 2.015 249 A HA 0.013 4.333 4.320 0.000 0.000 0.219 249 A C 2.309 179.906 177.584 0.022 0.000 1.163 249 A CA 2.126 54.179 52.037 0.027 0.000 0.646 249 A CB -0.431 18.591 19.000 0.037 0.000 0.806 249 A HN 0.357 nan 8.150 nan 0.000 0.448 250 S N -0.933 114.780 115.700 0.022 0.000 2.348 250 S HA -0.069 4.401 4.470 0.000 0.000 0.219 250 S C 2.046 176.652 174.600 0.010 0.000 1.033 250 S CA 1.012 59.224 58.200 0.021 0.000 0.974 250 S CB -0.287 62.929 63.200 0.027 0.000 0.868 250 S HN 0.662 nan 8.310 nan 0.000 0.459 251 R N 1.002 121.506 120.500 0.007 0.000 2.159 251 R HA -0.072 4.268 4.340 0.000 0.000 0.237 251 R C 2.357 178.654 176.300 -0.005 0.000 1.131 251 R CA 1.502 57.601 56.100 -0.002 0.000 0.982 251 R CB -0.315 29.984 30.300 -0.002 0.000 0.868 251 R HN 0.351 nan 8.270 nan 0.000 0.453 252 S N -0.595 115.105 115.700 0.000 0.000 2.446 252 S HA 0.013 4.483 4.470 0.000 0.000 0.225 252 S C 0.748 175.343 174.600 -0.008 0.000 1.016 252 S CA 0.882 59.081 58.200 -0.001 0.000 0.943 252 S CB 0.092 63.296 63.200 0.007 0.000 0.786 252 S HN 0.465 nan 8.310 nan 0.000 0.508 253 N N 0.573 119.267 118.700 -0.009 0.000 2.204 253 N HA 0.319 5.059 4.740 0.000 0.000 0.219 253 N C -1.019 174.482 175.510 -0.014 0.000 1.151 253 N CA -0.132 52.907 53.050 -0.018 0.000 0.867 253 N CB 1.146 39.616 38.487 -0.029 0.000 1.043 253 N HN 0.052 nan 8.380 nan 0.000 0.516 254 S N -1.212 114.481 115.700 -0.012 0.000 2.532 254 S HA 0.288 4.758 4.470 0.000 0.000 0.301 254 S C 0.896 175.481 174.600 -0.026 0.000 1.083 254 S CA -0.683 57.509 58.200 -0.014 0.000 1.025 254 S CB 1.919 65.114 63.200 -0.008 0.000 1.056 254 S HN 0.086 nan 8.310 nan 0.000 0.494 255 T N 1.671 116.207 114.554 -0.030 0.000 2.896 255 T HA 0.105 4.455 4.350 0.000 0.000 0.263 255 T C 0.485 175.151 174.700 -0.056 0.000 1.050 255 T CA 0.727 62.798 62.100 -0.049 0.000 1.140 255 T CB 0.080 68.919 68.868 -0.048 0.000 0.877 255 T HN 0.492 nan 8.240 nan 0.000 0.457 256 S N -0.162 115.516 115.700 -0.035 0.000 2.595 256 S HA 0.696 5.166 4.470 0.000 0.000 0.281 256 S C -1.363 173.225 174.600 -0.020 0.000 1.117 256 S CA -0.799 57.380 58.200 -0.034 0.000 0.873 256 S CB 2.178 65.372 63.200 -0.009 0.000 1.108 256 S HN 0.174 nan 8.310 nan 0.000 0.477 257 L N 2.062 123.272 121.223 -0.023 0.000 2.386 257 L HA 0.710 5.050 4.340 0.000 0.000 0.271 257 L C -1.513 175.359 176.870 0.003 0.000 0.993 257 L CA -0.759 54.079 54.840 -0.004 0.000 0.819 257 L CB 1.923 43.980 42.059 -0.003 0.000 1.294 257 L HN 0.428 nan 8.230 nan 0.000 0.414 258 V N 5.246 125.181 119.914 0.035 0.000 2.380 258 V HA 0.428 4.548 4.120 0.000 0.000 0.286 258 V C -0.178 176.042 176.094 0.211 0.000 1.015 258 V CA -0.434 61.915 62.300 0.081 0.000 0.834 258 V CB 1.631 33.456 31.823 0.004 0.000 1.009 258 V HN 0.545 nan 8.190 nan 0.000 0.428 259 I N 2.293 123.002 120.570 0.233 0.000 2.530 259 I HA 0.822 4.992 4.170 0.000 0.000 0.297 259 I C 0.453 176.666 176.117 0.160 0.000 1.011 259 I CA -0.502 60.930 61.300 0.219 0.000 1.107 259 I CB 2.350 40.395 38.000 0.074 0.000 1.285 259 I HN 0.549 nan 8.210 nan 0.000 0.436 260 S N 3.201 118.818 115.700 -0.139 0.000 2.593 260 S HA 0.534 5.004 4.470 0.000 0.000 0.269 260 S C 0.315 174.688 174.600 -0.380 0.000 1.334 260 S CA -0.044 57.710 58.200 -0.744 0.000 1.015 260 S CB 1.167 63.737 63.200 -1.050 0.000 0.912 260 S HN 0.906 nan 8.310 nan 0.000 0.541 261 T N -2.042 112.272 114.554 -0.401 0.000 2.841 261 T HA 0.470 4.820 4.350 0.000 0.000 0.276 261 T C 0.035 174.617 174.700 -0.197 0.000 1.003 261 T CA -0.325 61.644 62.100 -0.218 0.000 0.995 261 T CB 0.679 69.455 68.868 -0.153 0.000 1.260 261 T HN 0.558 nan 8.240 nan 0.000 0.581 262 D N -0.393 119.932 120.400 -0.124 0.000 2.363 262 D HA 0.094 4.734 4.640 0.000 0.000 0.220 262 D C 0.409 176.656 176.300 -0.088 0.000 0.994 262 D CA 0.013 53.955 54.000 -0.097 0.000 0.890 262 D CB -0.483 40.279 40.800 -0.063 0.000 0.906 262 D HN 0.311 nan 8.370 nan 0.000 0.530 263 V N 1.899 121.754 119.914 -0.099 0.000 2.350 263 V HA 0.096 4.216 4.120 0.000 0.000 0.276 263 V C 0.065 176.098 176.094 -0.102 0.000 1.028 263 V CA -1.000 61.257 62.300 -0.072 0.000 0.860 263 V CB 1.279 33.075 31.823 -0.045 0.000 0.990 263 V HN 0.029 nan 8.190 nan 0.000 0.453 264 D N 4.045 124.404 120.400 -0.068 0.000 2.493 264 D HA 0.241 4.881 4.640 0.000 0.000 0.240 264 D C 1.292 177.572 176.300 -0.034 0.000 1.142 264 D CA 1.727 55.692 54.000 -0.058 0.000 0.872 264 D CB 1.244 42.044 40.800 0.001 0.000 1.173 264 D HN 0.976 nan 8.370 nan 0.000 0.467 265 G N 2.546 111.320 108.800 -0.044 0.000 2.225 265 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 265 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 265 G C 0.371 175.301 174.900 0.051 0.000 0.988 265 G CA 0.448 45.575 45.100 0.045 0.000 0.625 265 G HN 0.599 nan 8.290 nan 0.000 0.527 266 E N -0.279 119.853 120.200 -0.113 0.000 2.216 266 E HA 0.562 4.912 4.350 0.000 0.000 0.279 266 E C -0.665 175.788 176.600 -0.245 0.000 0.997 266 E CA -1.066 55.303 56.400 -0.053 0.000 0.817 266 E CB 0.680 30.354 29.700 -0.044 0.000 1.096 266 E HN 0.292 nan 8.360 nan 0.000 0.393 267 W N 1.901 123.187 121.300 -0.023 0.000 2.950 267 W HA 0.349 5.009 4.660 -0.000 0.000 0.340 267 W C -0.537 175.951 176.519 -0.051 0.000 1.139 267 W CA -0.656 56.669 57.345 -0.034 0.000 1.188 267 W CB 1.585 31.023 29.460 -0.037 0.000 1.426 267 W HN 0.415 nan 8.180 nan 0.000 0.531 268 Q N 1.077 120.975 119.800 0.164 0.000 2.316 268 Q HA 0.670 5.010 4.340 0.000 0.000 0.264 268 Q C -1.417 174.564 176.000 -0.031 0.000 0.987 268 Q CA -0.588 55.228 55.803 0.022 0.000 0.852 268 Q CB 1.906 30.640 28.738 -0.006 0.000 1.287 268 Q HN 0.383 nan 8.270 nan 0.000 0.448 269 V N 5.102 124.884 119.914 -0.220 0.000 2.384 269 V HA 0.392 4.512 4.120 0.000 0.000 0.287 269 V C -0.772 175.163 176.094 -0.265 0.000 1.020 269 V CA -0.780 61.343 62.300 -0.295 0.000 0.850 269 V CB 1.318 32.758 31.823 -0.638 0.000 0.987 269 V HN 0.655 nan 8.190 nan 0.000 0.436 270 L N 4.671 125.810 121.223 -0.141 0.000 2.305 270 L HA 0.639 4.979 4.340 0.000 0.000 0.284 270 L C 0.119 176.925 176.870 -0.106 0.000 1.013 270 L CA 0.137 54.911 54.840 -0.110 0.000 0.819 270 L CB 1.473 43.492 42.059 -0.068 0.000 1.227 270 L HN 0.796 nan 8.230 nan 0.000 0.417 271 T N 3.163 117.640 114.554 -0.129 0.000 2.861 271 T HA 0.547 4.897 4.350 0.000 0.000 0.287 271 T C -0.193 174.375 174.700 -0.220 0.000 1.003 271 T CA -0.773 61.233 62.100 -0.157 0.000 0.977 271 T CB 1.357 70.130 68.868 -0.159 0.000 0.996 271 T HN 0.578 nan 8.240 nan 0.000 0.448 272 R N 3.285 123.658 120.500 -0.213 0.000 2.210 272 R HA 0.292 4.632 4.340 0.000 0.000 0.338 272 R C 1.554 177.624 176.300 -0.383 0.000 1.062 272 R CA -0.103 55.859 56.100 -0.230 0.000 0.902 272 R CB 0.651 30.863 30.300 -0.146 0.000 1.050 272 R HN 0.901 nan 8.270 nan 0.000 0.461 273 T N -0.806 113.445 114.554 -0.505 0.000 3.113 273 T HA 0.200 4.550 4.350 0.000 0.000 0.256 273 T C 0.900 175.343 174.700 -0.429 0.000 1.131 273 T CA 0.300 61.912 62.100 -0.813 0.000 1.074 273 T CB 0.326 68.639 68.868 -0.926 0.000 0.944 273 T HN 0.698 nan 8.240 nan 0.000 0.516 274 G N 0.430 109.084 108.800 -0.243 0.000 2.336 274 G HA2 0.241 4.201 3.960 0.000 0.000 0.300 274 G HA3 0.241 4.201 3.960 0.000 0.000 0.300 274 G C -1.665 173.189 174.900 -0.077 0.000 1.375 274 G CA -0.965 44.054 45.100 -0.135 0.000 0.885 274 G HN 0.294 nan 8.290 nan 0.000 0.599 275 E N 0.169 120.342 120.200 -0.044 0.000 2.491 275 E HA 0.370 4.720 4.350 0.000 0.000 0.250 275 E C 1.475 178.078 176.600 0.005 0.000 1.061 275 E CA 1.289 57.683 56.400 -0.011 0.000 0.942 275 E CB -0.329 29.375 29.700 0.006 0.000 0.957 275 E HN 2.211 nan 8.360 nan 0.000 0.480 276 G N 3.624 112.432 108.800 0.014 0.000 2.168 276 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 276 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 276 G C 0.004 174.919 174.900 0.025 0.000 0.977 276 G CA 0.429 45.549 45.100 0.033 0.000 0.659 276 G HN 0.425 nan 8.290 nan 0.000 0.533 277 L N 0.014 121.240 121.223 0.004 0.000 2.488 277 L HA 0.498 4.838 4.340 0.000 0.000 0.249 277 L C 1.216 178.083 176.870 -0.004 0.000 1.151 277 L CA -0.525 54.327 54.840 0.019 0.000 0.806 277 L CB 0.303 42.368 42.059 0.010 0.000 1.261 277 L HN 0.329 nan 8.230 nan 0.000 0.484 278 Q N 0.523 120.334 119.800 0.019 0.000 2.352 278 Q HA 0.190 4.530 4.340 0.000 0.000 0.260 278 Q C -0.251 175.711 176.000 -0.063 0.000 0.976 278 Q CA -0.044 55.759 55.803 -0.000 0.000 0.881 278 Q CB 0.701 29.465 28.738 0.043 0.000 1.235 278 Q HN 0.286 nan 8.270 nan 0.000 0.419 279 R N 3.209 123.674 120.500 -0.058 0.000 2.221 279 R HA 0.319 4.659 4.340 0.000 0.000 0.327 279 R C -0.919 175.340 176.300 -0.069 0.000 1.033 279 R CA -0.233 55.813 56.100 -0.089 0.000 0.887 279 R CB 0.300 30.560 30.300 -0.067 0.000 1.057 279 R HN 0.545 nan 8.270 nan 0.000 0.455 280 L N 2.257 123.422 121.223 -0.096 0.000 2.387 280 L HA 0.517 4.857 4.340 0.000 0.000 0.266 280 L C 0.361 177.202 176.870 -0.049 0.000 1.059 280 L CA -0.674 54.141 54.840 -0.042 0.000 0.801 280 L CB 1.879 43.930 42.059 -0.014 0.000 1.223 280 L HN 0.621 nan 8.230 nan 0.000 0.456 281 T N 0.442 114.985 114.554 -0.017 0.000 2.993 281 T HA 0.505 4.855 4.350 0.000 0.000 0.312 281 T C -1.294 173.396 174.700 -0.015 0.000 1.115 281 T CA -0.517 61.546 62.100 -0.061 0.000 1.027 281 T CB 0.809 69.649 68.868 -0.048 0.000 1.116 281 T HN 0.856 nan 8.240 nan 0.000 0.464 282 H N 0.738 119.727 119.070 -0.135 0.000 2.990 282 H HA 0.641 5.197 4.556 0.000 0.000 0.343 282 H C -1.416 173.853 175.328 -0.098 0.000 1.270 282 H CA -0.781 55.161 56.048 -0.176 0.000 1.118 282 H CB 1.341 30.783 29.762 -0.533 0.000 1.861 282 H HN 0.527 nan 8.280 nan 0.000 0.544 283 T N 1.632 116.250 114.554 0.106 0.000 2.945 283 T HA 0.477 4.827 4.350 0.000 0.000 0.286 283 T C -0.526 174.300 174.700 0.210 0.000 1.025 283 T CA -0.670 61.490 62.100 0.101 0.000 1.039 283 T CB 1.276 70.201 68.868 0.096 0.000 1.068 283 T HN 0.255 nan 8.240 nan 0.000 0.497 284 L N 2.677 124.016 121.223 0.193 0.000 2.386 284 L HA 0.478 4.818 4.340 0.000 0.000 0.271 284 L C -0.699 176.283 176.870 0.185 0.000 0.993 284 L CA -0.568 54.405 54.840 0.222 0.000 0.819 284 L CB 2.103 44.294 42.059 0.220 0.000 1.294 284 L HN 0.484 nan 8.230 nan 0.000 0.414 285 Q N 1.945 121.822 119.800 0.128 0.000 2.312 285 Q HA 0.793 5.133 4.340 0.000 0.000 0.263 285 Q C -0.290 175.570 176.000 -0.232 0.000 0.995 285 Q CA -0.463 55.371 55.803 0.052 0.000 0.853 285 Q CB 2.278 31.119 28.738 0.171 0.000 1.300 285 Q HN 0.750 nan 8.270 nan 0.000 0.448 286 T N -2.059 112.330 114.554 -0.276 0.000 2.841 286 T HA 0.878 5.228 4.350 0.000 0.000 0.296 286 T C -0.600 173.894 174.700 -0.344 0.000 1.166 286 T CA -0.728 61.094 62.100 -0.463 0.000 1.007 286 T CB 1.755 70.504 68.868 -0.198 0.000 1.253 286 T HN 0.591 nan 8.240 nan 0.000 0.511 287 S N -0.037 115.490 115.700 -0.289 0.000 2.547 287 S HA 0.627 5.097 4.470 0.000 0.000 0.270 287 S C -1.780 172.744 174.600 -0.127 0.000 1.150 287 S CA -1.040 57.116 58.200 -0.073 0.000 0.850 287 S CB 0.586 63.904 63.200 0.198 0.000 1.118 287 S HN 0.730 nan 8.310 nan 0.000 0.461 288 Y N 0.763 121.110 120.300 0.078 0.000 2.307 288 Y HA 0.714 5.264 4.550 0.000 0.000 0.324 288 Y C 1.288 177.221 175.900 0.054 0.000 1.238 288 Y CA 0.781 58.918 58.100 0.061 0.000 1.280 288 Y CB 1.336 39.827 38.460 0.053 0.000 1.248 288 Y HN 1.119 nan 8.280 nan 0.000 0.508 289 G N 0.231 109.170 108.800 0.231 0.000 3.211 289 G HA2 0.294 4.254 3.960 0.000 0.000 0.167 289 G HA3 0.294 4.254 3.960 0.000 0.000 0.167 289 G C -1.165 173.782 174.900 0.078 0.000 1.212 289 G CA -0.754 44.420 45.100 0.123 0.000 0.928 289 G HN 0.530 nan 8.290 nan 0.000 0.607 290 E N -0.265 119.937 120.200 0.003 0.000 2.366 290 E HA 0.243 4.593 4.350 0.000 0.000 0.266 290 E C -0.222 176.331 176.600 -0.078 0.000 1.051 290 E CA -0.370 55.946 56.400 -0.140 0.000 0.884 290 E CB 0.137 29.681 29.700 -0.260 0.000 1.006 290 E HN 0.552 nan 8.360 nan 0.000 0.417 291 H N 2.197 121.285 119.070 0.030 0.000 2.820 291 H HA -0.167 4.389 4.556 0.000 0.000 0.295 291 H C 0.083 175.430 175.328 0.031 0.000 1.187 291 H CA 0.866 56.924 56.048 0.017 0.000 1.144 291 H CB -2.043 27.728 29.762 0.015 0.000 1.354 291 H HN 0.585 nan 8.280 nan 0.000 0.395 292 S N -2.684 113.084 115.700 0.114 0.000 3.561 292 S HA -0.175 4.295 4.470 0.000 0.000 0.318 292 S C 0.756 175.545 174.600 0.315 0.000 1.181 292 S CA 0.681 58.967 58.200 0.142 0.000 0.916 292 S CB -1.219 61.995 63.200 0.024 0.000 0.966 292 S HN 0.380 nan 8.310 nan 0.000 0.550 293 V N 2.518 122.579 119.914 0.244 0.000 2.508 293 V HA 0.256 4.376 4.120 0.000 0.000 0.281 293 V C 0.611 176.807 176.094 0.170 0.000 1.041 293 V CA -0.119 62.287 62.300 0.177 0.000 1.016 293 V CB 1.245 33.140 31.823 0.120 0.000 0.984 293 V HN 0.473 nan 8.190 nan 0.000 0.478 294 L N 5.304 126.564 121.223 0.063 0.000 2.325 294 L HA 0.585 4.926 4.340 0.000 0.000 0.279 294 L C 0.028 176.839 176.870 -0.098 0.000 1.054 294 L CA 0.307 55.062 54.840 -0.142 0.000 0.804 294 L CB 1.885 43.789 42.059 -0.259 0.000 1.200 294 L HN 0.690 nan 8.230 nan 0.000 0.436 295 T N 5.463 119.949 114.554 -0.113 0.000 2.848 295 T HA 0.524 4.874 4.350 0.000 0.000 0.285 295 T C -0.065 174.581 174.700 -0.091 0.000 0.995 295 T CA -0.319 61.761 62.100 -0.033 0.000 0.970 295 T CB 1.542 70.456 68.868 0.075 0.000 0.976 295 T HN 0.376 nan 8.240 nan 0.000 0.441 296 I N 4.243 124.808 120.570 -0.008 0.000 2.304 296 I HA 0.241 4.411 4.170 0.000 0.000 0.291 296 I C 0.287 176.506 176.117 0.171 0.000 1.018 296 I CA -0.919 60.390 61.300 0.016 0.000 1.260 296 I CB 0.521 38.599 38.000 0.129 0.000 1.390 296 I HN 0.540 nan 8.210 nan 0.000 0.475 297 H N 4.025 123.164 119.070 0.114 0.000 2.790 297 H HA 0.223 4.779 4.556 -0.000 0.000 0.358 297 H C 0.260 175.613 175.328 0.042 0.000 1.103 297 H CA -0.323 55.770 56.048 0.074 0.000 1.426 297 H CB 0.593 30.390 29.762 0.058 0.000 1.424 297 H HN 0.550 nan 8.280 nan 0.000 0.599 298 T N -0.889 113.721 114.554 0.094 0.000 2.848 298 T HA 0.455 4.805 4.350 0.000 0.000 0.285 298 T C 0.366 175.035 174.700 -0.051 0.000 0.995 298 T CA -1.009 61.045 62.100 -0.077 0.000 0.970 298 T CB 1.268 69.957 68.868 -0.299 0.000 0.976 298 T HN 0.588 nan 8.240 nan 0.000 0.441 299 S N 1.683 117.352 115.700 -0.052 0.000 2.611 299 S HA 0.693 5.163 4.470 0.000 0.000 0.252 299 S C 0.314 174.874 174.600 -0.067 0.000 1.369 299 S CA 0.051 58.225 58.200 -0.044 0.000 0.975 299 S CB -0.051 63.123 63.200 -0.042 0.000 0.937 299 S HN 1.639 nan 8.310 nan 0.000 0.584 300 K N 0.000 120.368 120.400 -0.054 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543