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 1w46_1_C 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 HSVLTIHTS 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 0.000 176.174 176.300 -0.210 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.181 0.000 1.302 2 I N -0.855 119.565 120.570 -0.250 0.000 2.664 2 I HA 0.660 4.829 4.170 -0.002 0.000 0.308 2 I C -1.051 174.789 176.117 -0.461 0.000 0.984 2 I CA -0.470 60.703 61.300 -0.213 0.000 1.213 2 I CB 1.365 39.306 38.000 -0.098 0.000 1.379 2 I HN 0.582 nan 8.210 nan 0.000 0.501 3 H N 4.944 123.966 119.070 -0.079 0.000 2.690 3 H HA 0.584 5.139 4.556 -0.002 0.000 0.368 3 H C -0.970 174.088 175.328 -0.451 0.000 1.150 3 H CA -0.611 55.280 56.048 -0.262 0.000 1.174 3 H CB 2.485 32.082 29.762 -0.274 0.000 1.684 3 H HN 0.503 nan 8.280 nan 0.000 0.538 4 L N 2.581 123.556 121.223 -0.412 0.000 2.331 4 L HA 0.460 4.799 4.340 -0.002 0.000 0.275 4 L C -1.051 175.498 176.870 -0.535 0.000 1.022 4 L CA -0.763 53.875 54.840 -0.338 0.000 0.812 4 L CB 0.936 42.911 42.059 -0.140 0.000 1.257 4 L HN 0.475 nan 8.230 nan 0.000 0.435 5 Y N -0.495 119.864 120.300 0.098 0.000 2.597 5 Y HA 0.446 4.995 4.550 -0.001 0.000 0.340 5 Y C -0.748 175.195 175.900 0.071 0.000 1.097 5 Y CA -1.429 56.739 58.100 0.113 0.000 1.037 5 Y CB 1.769 40.337 38.460 0.181 0.000 1.305 5 Y HN 0.640 nan 8.280 nan 0.000 0.463 6 D N -0.494 120.066 120.400 0.266 0.000 2.585 6 D HA 0.617 5.256 4.640 -0.002 0.000 0.254 6 D C 0.699 177.103 176.300 0.174 0.000 1.067 6 D CA -0.494 53.598 54.000 0.153 0.000 1.090 6 D CB 0.993 41.856 40.800 0.105 0.000 1.408 6 D HN 0.601 nan 8.370 nan 0.000 0.554 7 A N 0.176 123.063 122.820 0.112 0.000 1.927 7 A HA -0.276 4.043 4.320 -0.002 0.000 0.220 7 A C 1.784 179.470 177.584 0.171 0.000 1.185 7 A CA 1.901 54.016 52.037 0.130 0.000 0.639 7 A CB -0.829 18.217 19.000 0.076 0.000 0.820 7 A HN 0.581 nan 8.150 nan 0.000 0.451 8 K N 0.023 120.500 120.400 0.129 0.000 2.025 8 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 8 K C 2.449 179.124 176.600 0.125 0.000 1.049 8 K CA 1.671 58.021 56.287 0.106 0.000 0.933 8 K CB -0.313 32.233 32.500 0.076 0.000 0.714 8 K HN 0.670 nan 8.250 nan 0.000 0.438 9 S N 0.965 116.770 115.700 0.174 0.000 2.402 9 S HA -0.156 4.313 4.470 -0.002 0.000 0.229 9 S C 1.923 176.654 174.600 0.218 0.000 1.021 9 S CA 0.702 59.027 58.200 0.208 0.000 0.974 9 S CB -0.554 62.813 63.200 0.279 0.000 0.800 9 S HN 0.291 nan 8.310 nan 0.000 0.484 10 F N 3.135 123.121 119.950 0.060 0.000 2.134 10 F HA 0.121 4.647 4.527 -0.002 0.000 0.299 10 F C 2.500 178.242 175.800 -0.097 0.000 1.097 10 F CA 0.741 58.660 58.000 -0.135 0.000 1.264 10 F CB -0.905 38.015 39.000 -0.133 0.000 1.001 10 F HN 0.280 nan 8.300 nan 0.000 0.479 11 A N 0.109 122.898 122.820 -0.051 0.000 1.969 11 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 11 A C 2.259 179.749 177.584 -0.158 0.000 1.169 11 A CA 1.620 53.573 52.037 -0.140 0.000 0.635 11 A CB -0.607 18.390 19.000 -0.006 0.000 0.810 11 A HN 0.450 nan 8.150 nan 0.000 0.445 12 K N -0.858 119.493 120.400 -0.081 0.000 2.057 12 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 12 K C 1.952 178.497 176.600 -0.091 0.000 1.050 12 K CA 1.298 57.553 56.287 -0.053 0.000 0.935 12 K CB -0.376 32.127 32.500 0.005 0.000 0.715 12 K HN 0.421 nan 8.250 nan 0.000 0.439 13 L N 1.566 122.701 121.223 -0.146 0.000 1.989 13 L HA -0.196 4.143 4.340 -0.002 0.000 0.211 13 L C 2.201 178.933 176.870 -0.229 0.000 1.071 13 L CA 1.711 56.445 54.840 -0.176 0.000 0.749 13 L CB -0.274 41.620 42.059 -0.275 0.000 0.890 13 L HN 0.030 nan 8.230 nan 0.000 0.431 14 R N 0.034 120.287 120.500 -0.411 0.000 2.091 14 R HA -0.110 4.229 4.340 -0.002 0.000 0.238 14 R C 2.231 178.470 176.300 -0.101 0.000 1.136 14 R CA 1.453 57.362 56.100 -0.318 0.000 0.959 14 R CB -1.265 28.749 30.300 -0.477 0.000 0.856 14 R HN 0.601 nan 8.270 nan 0.000 0.437 15 A N 0.994 123.753 122.820 -0.102 0.000 1.902 15 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 15 A C 2.394 180.022 177.584 0.074 0.000 1.181 15 A CA 1.856 53.881 52.037 -0.019 0.000 0.623 15 A CB -0.549 18.421 19.000 -0.050 0.000 0.818 15 A HN 0.362 nan 8.150 nan 0.000 0.443 16 A N -0.658 122.181 122.820 0.032 0.000 1.902 16 A HA -0.201 4.117 4.320 -0.002 0.000 0.217 16 A C 2.128 179.779 177.584 0.112 0.000 1.181 16 A CA 1.673 53.751 52.037 0.068 0.000 0.623 16 A CB -0.570 18.453 19.000 0.038 0.000 0.818 16 A HN 0.657 nan 8.150 nan 0.000 0.443 17 Q N -2.040 117.806 119.800 0.076 0.000 2.079 17 Q HA -0.191 4.148 4.340 -0.002 0.000 0.200 17 Q C 2.025 178.105 176.000 0.134 0.000 0.974 17 Q CA 1.747 57.596 55.803 0.076 0.000 0.840 17 Q CB -0.389 28.355 28.738 0.009 0.000 0.898 17 Q HN 0.807 nan 8.270 nan 0.000 0.430 18 Y N 1.004 121.338 120.300 0.058 0.000 2.165 18 Y HA -0.280 4.269 4.550 -0.002 0.000 0.286 18 Y C 2.225 178.260 175.900 0.224 0.000 1.155 18 Y CA 1.435 59.635 58.100 0.167 0.000 1.164 18 Y CB -0.272 38.262 38.460 0.123 0.000 0.978 18 Y HN 0.112 nan 8.280 nan 0.000 0.513 19 A N 0.215 123.230 122.820 0.325 0.000 1.930 19 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 19 A C 2.378 180.050 177.584 0.147 0.000 1.175 19 A CA 1.519 53.694 52.037 0.231 0.000 0.627 19 A CB -1.438 17.668 19.000 0.176 0.000 0.815 19 A HN 0.566 nan 8.150 nan 0.000 0.443 20 A N -1.890 121.024 122.820 0.156 0.000 2.084 20 A HA -0.038 4.281 4.320 -0.002 0.000 0.221 20 A C 1.875 179.500 177.584 0.070 0.000 1.161 20 A CA 1.760 53.895 52.037 0.163 0.000 0.653 20 A CB -0.502 18.600 19.000 0.171 0.000 0.802 20 A HN 0.759 nan 8.150 nan 0.000 0.457 21 F N -1.993 117.862 119.950 -0.159 0.000 2.490 21 F HA 0.180 4.705 4.527 -0.002 0.000 0.280 21 F C 2.286 177.891 175.800 -0.325 0.000 1.030 21 F CA 0.803 58.623 58.000 -0.300 0.000 1.367 21 F CB 0.077 38.779 39.000 -0.497 0.000 1.131 21 F HN 0.253 nan 8.300 nan 0.000 0.632 22 H N -0.800 118.176 119.070 -0.156 0.000 2.415 22 H HA 0.050 4.605 4.556 -0.002 0.000 0.297 22 H C 1.927 177.178 175.328 -0.128 0.000 1.048 22 H CA 2.017 57.940 56.048 -0.209 0.000 1.365 22 H CB -0.322 29.290 29.762 -0.250 0.000 1.421 22 H HN 0.378 nan 8.280 nan 0.000 0.533 23 T N -2.572 112.023 114.554 0.068 0.000 2.955 23 T HA 0.059 4.408 4.350 -0.002 0.000 0.251 23 T C 0.485 175.197 174.700 0.021 0.000 1.002 23 T CA -0.382 61.749 62.100 0.052 0.000 0.970 23 T CB 0.285 69.211 68.868 0.097 0.000 1.091 23 T HN -0.122 nan 8.240 nan 0.000 0.495 24 D N 2.709 123.122 120.400 0.023 0.000 2.400 24 D HA 0.500 5.139 4.640 -0.002 0.000 0.238 24 D C 0.295 176.599 176.300 0.006 0.000 1.157 24 D CA 0.222 54.242 54.000 0.033 0.000 0.889 24 D CB 0.721 41.570 40.800 0.082 0.000 1.199 24 D HN 0.570 nan 8.370 nan 0.000 0.436 25 A N 2.940 125.773 122.820 0.021 0.000 2.492 25 A HA 0.333 4.652 4.320 -0.002 0.000 0.254 25 A C -2.134 175.464 177.584 0.023 0.000 1.091 25 A CA -1.032 51.014 52.037 0.015 0.000 0.768 25 A CB -0.200 18.815 19.000 0.025 0.000 1.028 25 A HN 0.322 nan 8.150 nan 0.000 0.498 26 P HA 0.186 nan 4.420 nan 0.000 0.262 26 P C 1.116 178.446 177.300 0.051 0.000 1.182 26 P CA 1.912 65.014 63.100 0.004 0.000 0.761 26 P CB 0.542 32.236 31.700 -0.008 0.000 0.795 27 G N 2.567 111.417 108.800 0.083 0.000 2.179 27 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.260 27 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.260 27 G C 1.309 176.338 174.900 0.216 0.000 0.977 27 G CA 0.645 45.830 45.100 0.143 0.000 0.641 27 G HN 0.563 nan 8.290 nan 0.000 0.533 28 S N -1.145 114.661 115.700 0.176 0.000 2.382 28 S HA -0.113 4.356 4.470 -0.002 0.000 0.228 28 S C 1.858 176.591 174.600 0.222 0.000 1.027 28 S CA 1.445 59.741 58.200 0.160 0.000 0.991 28 S CB -0.482 62.778 63.200 0.100 0.000 0.823 28 S HN 0.738 nan 8.310 nan 0.000 0.469 29 W N 1.704 123.055 121.300 0.085 0.000 2.358 29 W HA -0.127 4.533 4.660 -0.000 0.000 0.303 29 W C 1.914 178.511 176.519 0.130 0.000 1.208 29 W CA 1.036 58.436 57.345 0.092 0.000 1.274 29 W CB -0.743 28.758 29.460 0.068 0.000 1.138 29 W HN 0.374 nan 8.180 nan 0.000 0.515 30 F N 2.245 122.382 119.950 0.313 0.000 2.095 30 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 30 F C 2.081 177.925 175.800 0.074 0.000 1.104 30 F CA 2.518 60.621 58.000 0.172 0.000 1.232 30 F CB -0.806 38.258 39.000 0.107 0.000 0.987 30 F HN -0.270 nan 8.300 nan 0.000 0.475 31 D N -0.957 119.499 120.400 0.094 0.000 2.123 31 D HA -0.244 4.395 4.640 -0.002 0.000 0.196 31 D C 2.334 178.552 176.300 -0.136 0.000 0.992 31 D CA 1.658 55.626 54.000 -0.053 0.000 0.833 31 D CB -0.827 40.008 40.800 0.059 0.000 0.954 31 D HN 0.487 nan 8.370 nan 0.000 0.455 32 H N 0.568 119.539 119.070 -0.165 0.000 2.290 32 H HA -0.127 4.428 4.556 -0.002 0.000 0.298 32 H C 1.904 177.062 175.328 -0.284 0.000 1.087 32 H CA 2.508 58.413 56.048 -0.239 0.000 1.291 32 H CB 0.075 29.635 29.762 -0.336 0.000 1.369 32 H HN 0.227 nan 8.280 nan 0.000 0.492 33 T N -1.844 112.476 114.554 -0.390 0.000 2.915 33 T HA -0.056 4.293 4.350 -0.002 0.000 0.269 33 T C 2.293 176.714 174.700 -0.466 0.000 1.071 33 T CA 1.215 63.047 62.100 -0.448 0.000 1.132 33 T CB -0.434 68.260 68.868 -0.290 0.000 0.878 33 T HN 0.166 nan 8.240 nan 0.000 0.479 34 S N 1.324 116.726 115.700 -0.497 0.000 2.383 34 S HA 0.086 4.554 4.470 -0.002 0.000 0.227 34 S C 2.392 176.796 174.600 -0.327 0.000 1.026 34 S CA 1.049 58.974 58.200 -0.457 0.000 0.981 34 S CB -0.993 61.898 63.200 -0.515 0.000 0.818 34 S HN 0.778 nan 8.310 nan 0.000 0.472 35 G N 1.167 109.769 108.800 -0.330 0.000 2.402 35 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.216 35 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.216 35 G C 1.446 176.180 174.900 -0.277 0.000 1.162 35 G CA 0.874 45.814 45.100 -0.268 0.000 0.777 35 G HN 0.415 nan 8.290 nan 0.000 0.539 36 V N 0.925 120.609 119.914 -0.383 0.000 2.343 36 V HA -0.139 3.980 4.120 -0.002 0.000 0.247 36 V C 2.919 178.885 176.094 -0.215 0.000 1.051 36 V CA 1.498 63.610 62.300 -0.314 0.000 1.036 36 V CB -0.441 31.149 31.823 -0.388 0.000 0.654 36 V HN 0.334 nan 8.190 nan 0.000 0.451 37 L N 0.440 121.525 121.223 -0.229 0.000 2.046 37 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 37 L C 2.695 179.501 176.870 -0.107 0.000 1.077 37 L CA 2.005 56.755 54.840 -0.151 0.000 0.747 37 L CB -0.701 41.262 42.059 -0.159 0.000 0.896 37 L HN 0.545 nan 8.230 nan 0.000 0.432 38 E N -0.365 119.760 120.200 -0.125 0.000 2.347 38 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 38 E C 1.924 178.480 176.600 -0.074 0.000 1.008 38 E CA 1.200 57.546 56.400 -0.090 0.000 0.852 38 E CB -0.203 29.439 29.700 -0.097 0.000 0.783 38 E HN 0.516 nan 8.360 nan 0.000 0.505 39 S N 0.585 116.233 115.700 -0.086 0.000 2.527 39 S HA 0.067 4.536 4.470 -0.002 0.000 0.222 39 S C 0.985 175.557 174.600 -0.046 0.000 0.985 39 S CA -0.376 57.783 58.200 -0.067 0.000 0.921 39 S CB -0.113 63.037 63.200 -0.082 0.000 0.772 39 S HN 0.054 nan 8.310 nan 0.000 0.529 40 V N 3.049 122.937 119.914 -0.044 0.000 2.673 40 V HA 0.091 4.209 4.120 -0.002 0.000 0.303 40 V C 0.702 176.793 176.094 -0.006 0.000 1.046 40 V CA -0.167 62.120 62.300 -0.020 0.000 1.126 40 V CB 0.429 32.243 31.823 -0.014 0.000 0.934 40 V HN 0.513 nan 8.190 nan 0.000 0.487 41 E N 3.135 123.340 120.200 0.009 0.000 2.481 41 E HA -0.021 4.328 4.350 -0.002 0.000 0.263 41 E C -0.281 176.335 176.600 0.025 0.000 0.992 41 E CA -0.144 56.268 56.400 0.020 0.000 0.938 41 E CB 0.295 30.017 29.700 0.037 0.000 0.933 41 E HN 0.603 nan 8.360 nan 0.000 0.453 42 D N 1.402 121.815 120.400 0.022 0.000 2.455 42 D HA 0.050 4.689 4.640 -0.002 0.000 0.241 42 D C 1.125 177.452 176.300 0.045 0.000 1.138 42 D CA 1.088 55.103 54.000 0.024 0.000 0.877 42 D CB 1.060 41.870 40.800 0.018 0.000 1.187 42 D HN 0.773 nan 8.370 nan 0.000 0.451 43 G N 2.223 111.048 108.800 0.042 0.000 2.179 43 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.260 43 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.260 43 G C 0.546 175.487 174.900 0.069 0.000 0.977 43 G CA 0.422 45.561 45.100 0.065 0.000 0.641 43 G HN 0.566 nan 8.290 nan 0.000 0.533 44 T N 3.222 117.801 114.554 0.041 0.000 2.814 44 T HA 0.469 4.817 4.350 -0.002 0.000 0.297 44 T C -2.106 172.517 174.700 -0.128 0.000 0.956 44 T CA -0.452 61.639 62.100 -0.015 0.000 1.123 44 T CB 1.577 70.461 68.868 0.027 0.000 0.902 44 T HN 0.082 nan 8.240 nan 0.000 0.528 45 P HA 0.102 nan 4.420 nan 0.000 0.267 45 P C 0.658 177.897 177.300 -0.102 0.000 1.205 45 P CA -0.187 62.748 63.100 -0.275 0.000 0.765 45 P CB 0.585 32.000 31.700 -0.476 0.000 0.828 46 V N 1.367 121.275 119.914 -0.009 0.000 3.497 46 V HA 0.429 4.548 4.120 -0.002 0.000 0.272 46 V C -0.053 176.129 176.094 0.146 0.000 1.474 46 V CA 0.220 62.590 62.300 0.117 0.000 1.025 46 V CB 0.078 32.016 31.823 0.190 0.000 0.820 46 V HN 0.282 nan 8.190 nan 0.000 0.437 47 L N 1.494 122.710 121.223 -0.012 0.000 2.493 47 L HA 0.937 5.276 4.340 -0.002 0.000 0.265 47 L C -0.718 176.083 176.870 -0.115 0.000 0.954 47 L CA -0.264 54.445 54.840 -0.219 0.000 0.844 47 L CB 1.734 43.501 42.059 -0.486 0.000 1.302 47 L HN 0.298 nan 8.230 nan 0.000 0.405 48 A N 5.688 128.392 122.820 -0.193 0.000 2.343 48 A HA 0.864 5.183 4.320 -0.002 0.000 0.316 48 A C -1.315 176.200 177.584 -0.115 0.000 1.104 48 A CA -0.458 51.506 52.037 -0.122 0.000 0.768 48 A CB 1.159 20.060 19.000 -0.164 0.000 1.213 48 A HN 0.815 nan 8.150 nan 0.000 0.456 49 I N 1.631 122.181 120.570 -0.033 0.000 2.656 49 I HA 0.617 4.786 4.170 -0.002 0.000 0.292 49 I C 0.471 176.607 176.117 0.032 0.000 1.144 49 I CA -0.600 60.680 61.300 -0.034 0.000 1.038 49 I CB 1.977 39.932 38.000 -0.075 0.000 1.244 49 I HN 0.786 nan 8.210 nan 0.000 0.420 50 G N 6.061 114.899 108.800 0.063 0.000 2.442 50 G HA2 0.473 4.432 3.960 -0.002 0.000 0.249 50 G HA3 0.473 4.432 3.960 -0.002 0.000 0.249 50 G C -0.235 174.800 174.900 0.225 0.000 1.263 50 G CA -0.276 44.905 45.100 0.135 0.000 0.846 50 G HN 0.618 nan 8.290 nan 0.000 0.555 51 V N 0.576 120.642 119.914 0.254 0.000 3.234 51 V HA 0.501 4.620 4.120 -0.002 0.000 0.317 51 V C 1.479 177.782 176.094 0.347 0.000 1.081 51 V CA -0.339 62.175 62.300 0.357 0.000 1.037 51 V CB 1.513 33.508 31.823 0.287 0.000 1.148 51 V HN 0.867 nan 8.190 nan 0.000 0.453 52 E N 1.262 121.681 120.200 0.366 0.000 2.108 52 E HA -0.297 4.052 4.350 -0.002 0.000 0.203 52 E C 2.084 178.693 176.600 0.015 0.000 1.022 52 E CA 2.761 59.162 56.400 0.002 0.000 0.823 52 E CB -0.225 29.506 29.700 0.050 0.000 0.744 52 E HN 1.045 nan 8.360 nan 0.000 0.456 53 S N -1.695 114.056 115.700 0.085 0.000 2.383 53 S HA -0.065 4.404 4.470 -0.002 0.000 0.229 53 S C 1.736 176.364 174.600 0.047 0.000 1.030 53 S CA 1.407 59.636 58.200 0.050 0.000 1.002 53 S CB 0.056 63.284 63.200 0.046 0.000 0.829 53 S HN 0.629 nan 8.310 nan 0.000 0.467 54 G N 0.448 109.300 108.800 0.088 0.000 2.421 54 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.188 54 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.188 54 G C -0.325 174.639 174.900 0.107 0.000 1.001 54 G CA 0.012 45.165 45.100 0.088 0.000 0.693 54 G HN 0.503 nan 8.290 nan 0.000 0.479 55 D N 0.900 121.375 120.400 0.124 0.000 2.384 55 D HA 0.645 5.284 4.640 -0.002 0.000 0.244 55 D C 0.661 177.099 176.300 0.229 0.000 1.251 55 D CA 1.026 55.131 54.000 0.175 0.000 0.961 55 D CB 1.240 42.152 40.800 0.187 0.000 1.116 55 D HN 0.833 nan 8.370 nan 0.000 0.484 56 A N 0.078 123.040 122.820 0.236 0.000 2.435 56 A HA 0.669 4.988 4.320 -0.002 0.000 0.304 56 A C -0.377 177.213 177.584 0.009 0.000 1.064 56 A CA -0.788 51.320 52.037 0.118 0.000 0.727 56 A CB 0.962 19.997 19.000 0.057 0.000 1.284 56 A HN 0.516 nan 8.150 nan 0.000 0.415 57 I N -0.663 119.838 120.570 -0.115 0.000 2.707 57 I HA 0.863 5.032 4.170 -0.002 0.000 0.309 57 I C -0.850 175.068 176.117 -0.331 0.000 1.001 57 I CA -1.057 60.035 61.300 -0.346 0.000 1.129 57 I CB 1.779 39.507 38.000 -0.453 0.000 1.308 57 I HN 0.249 nan 8.210 nan 0.000 0.466 58 V N 3.838 123.457 119.914 -0.491 0.000 2.680 58 V HA 0.550 4.669 4.120 -0.002 0.000 0.309 58 V C -0.650 175.088 176.094 -0.592 0.000 1.052 58 V CA -0.367 61.705 62.300 -0.379 0.000 0.908 58 V CB 1.631 33.292 31.823 -0.269 0.000 1.001 58 V HN 0.587 nan 8.190 nan 0.000 0.431 59 F N 1.811 121.657 119.950 -0.174 0.000 2.598 59 F HA 0.649 5.175 4.527 -0.002 0.000 0.327 59 F C 0.154 175.886 175.800 -0.114 0.000 1.057 59 F CA -0.888 57.029 58.000 -0.138 0.000 0.957 59 F CB 1.561 40.480 39.000 -0.134 0.000 1.278 59 F HN 0.664 nan 8.300 nan 0.000 0.484 60 D N -0.050 120.422 120.400 0.120 0.000 2.549 60 D HA 0.196 4.835 4.640 -0.002 0.000 0.270 60 D C 0.526 176.874 176.300 0.080 0.000 1.181 60 D CA -0.710 53.323 54.000 0.054 0.000 1.070 60 D CB 0.756 41.566 40.800 0.017 0.000 1.154 60 D HN 0.649 nan 8.370 nan 0.000 0.602 61 K N -0.461 119.969 120.400 0.049 0.000 2.360 61 K HA -0.128 4.191 4.320 -0.002 0.000 0.201 61 K C 0.410 177.023 176.600 0.023 0.000 1.046 61 K CA 1.192 57.502 56.287 0.039 0.000 0.940 61 K CB -0.658 31.846 32.500 0.007 0.000 0.748 61 K HN 0.322 nan 8.250 nan 0.000 0.465 62 N N 0.566 119.283 118.700 0.029 0.000 2.251 62 N HA 0.224 4.963 4.740 -0.002 0.000 0.217 62 N C -0.442 175.088 175.510 0.034 0.000 1.124 62 N CA 0.305 53.366 53.050 0.018 0.000 0.843 62 N CB 0.975 39.470 38.487 0.014 0.000 1.024 62 N HN 0.335 nan 8.380 nan 0.000 0.501 63 A N 0.216 123.070 122.820 0.058 0.000 2.872 63 A HA -0.199 4.120 4.320 -0.002 0.000 0.273 63 A C -0.146 177.574 177.584 0.226 0.000 1.442 63 A CA 0.799 52.879 52.037 0.071 0.000 0.801 63 A CB -1.355 17.621 19.000 -0.041 0.000 1.031 63 A HN 0.272 nan 8.150 nan 0.000 0.582 64 Q N 0.035 119.954 119.800 0.199 0.000 2.293 64 Q HA 0.428 4.767 4.340 -0.002 0.000 0.261 64 Q C 0.393 176.422 176.000 0.050 0.000 0.960 64 Q CA -0.424 55.456 55.803 0.128 0.000 0.882 64 Q CB 1.141 29.905 28.738 0.044 0.000 1.275 64 Q HN 0.629 nan 8.270 nan 0.000 0.445 65 R N 1.800 122.227 120.500 -0.121 0.000 2.623 65 R HA 0.251 4.590 4.340 -0.002 0.000 0.271 65 R C 0.119 176.244 176.300 -0.291 0.000 1.043 65 R CA 0.138 55.954 56.100 -0.474 0.000 1.083 65 R CB 0.432 30.429 30.300 -0.505 0.000 0.974 65 R HN 0.500 nan 8.270 nan 0.000 0.436 66 I N 3.345 123.716 120.570 -0.331 0.000 2.359 66 I HA 0.036 4.205 4.170 -0.002 0.000 0.294 66 I C 1.404 177.407 176.117 -0.190 0.000 0.987 66 I CA -0.290 60.894 61.300 -0.194 0.000 1.225 66 I CB 1.788 39.681 38.000 -0.179 0.000 1.366 66 I HN 0.535 nan 8.210 nan 0.000 0.466 67 V N 2.884 122.732 119.914 -0.109 0.000 2.922 67 V HA 0.491 4.610 4.120 -0.002 0.000 0.242 67 V C 0.688 176.771 176.094 -0.018 0.000 1.094 67 V CA 0.348 62.596 62.300 -0.088 0.000 1.106 67 V CB 0.228 32.011 31.823 -0.066 0.000 0.799 67 V HN 0.671 nan 8.190 nan 0.000 0.474 68 A N -0.450 122.382 122.820 0.021 0.000 2.381 68 A HA 0.789 5.108 4.320 -0.002 0.000 0.299 68 A C -1.637 176.029 177.584 0.137 0.000 1.049 68 A CA -0.447 51.626 52.037 0.060 0.000 0.715 68 A CB 1.400 20.420 19.000 0.034 0.000 1.222 68 A HN 0.699 nan 8.150 nan 0.000 0.428 69 Y N 2.219 122.506 120.300 -0.020 0.000 2.287 69 Y HA 0.413 4.962 4.550 -0.002 0.000 0.325 69 Y C -0.162 175.734 175.900 -0.007 0.000 1.139 69 Y CA -0.465 57.625 58.100 -0.017 0.000 1.167 69 Y CB 1.216 39.661 38.460 -0.024 0.000 1.158 69 Y HN 0.758 nan 8.280 nan 0.000 0.434 70 K N 4.866 125.081 120.400 -0.308 0.000 2.484 70 K HA -0.045 4.274 4.320 -0.002 0.000 0.280 70 K C 0.276 176.712 176.600 -0.273 0.000 1.013 70 K CA 0.195 56.339 56.287 -0.239 0.000 1.029 70 K CB 0.457 32.825 32.500 -0.220 0.000 0.902 70 K HN 0.860 nan 8.250 nan 0.000 0.481 71 E N 3.760 123.916 120.200 -0.073 0.000 2.760 71 E HA -0.197 4.152 4.350 -0.002 0.000 0.268 71 E C -0.994 175.586 176.600 -0.033 0.000 0.935 71 E CA 0.983 57.384 56.400 0.002 0.000 0.960 71 E CB 0.493 30.202 29.700 0.015 0.000 0.931 71 E HN 0.479 nan 8.360 nan 0.000 0.483 72 K N 2.207 122.644 120.400 0.062 0.000 2.542 72 K HA 0.354 4.673 4.320 -0.002 0.000 0.259 72 K C -1.684 174.976 176.600 0.100 0.000 0.932 72 K CA -0.647 55.678 56.287 0.062 0.000 0.820 72 K CB 1.882 34.435 32.500 0.089 0.000 1.345 72 K HN 0.465 nan 8.250 nan 0.000 0.432 73 S N 0.936 116.678 115.700 0.069 0.000 2.638 73 S HA 0.742 5.211 4.470 -0.002 0.000 0.302 73 S C -1.383 173.255 174.600 0.063 0.000 1.096 73 S CA -0.737 57.504 58.200 0.069 0.000 0.953 73 S CB 2.026 65.255 63.200 0.050 0.000 1.107 73 S HN 0.330 nan 8.310 nan 0.000 0.503 74 V N 1.675 121.626 119.914 0.062 0.000 2.932 74 V HA 0.532 4.651 4.120 -0.002 0.000 0.307 74 V C -0.987 175.133 176.094 0.043 0.000 1.147 74 V CA -0.879 61.453 62.300 0.053 0.000 0.951 74 V CB 2.234 34.095 31.823 0.064 0.000 1.031 74 V HN 0.707 nan 8.190 nan 0.000 0.426 75 K N 2.835 123.254 120.400 0.032 0.000 2.265 75 K HA 0.819 5.138 4.320 -0.002 0.000 0.267 75 K C -0.100 176.512 176.600 0.019 0.000 0.994 75 K CA 0.040 56.341 56.287 0.022 0.000 0.860 75 K CB 1.316 33.825 32.500 0.016 0.000 1.099 75 K HN 0.953 nan 8.250 nan 0.000 0.448 76 A N 2.756 125.583 122.820 0.013 0.000 2.246 76 A HA 0.229 4.548 4.320 -0.002 0.000 0.291 76 A C 1.071 178.653 177.584 -0.005 0.000 1.103 76 A CA -0.136 51.905 52.037 0.007 0.000 0.844 76 A CB 0.354 19.353 19.000 -0.002 0.000 1.136 76 A HN 0.982 nan 8.150 nan 0.000 0.500 77 E N -0.460 119.735 120.200 -0.007 0.000 2.077 77 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 77 E C 0.991 177.571 176.600 -0.033 0.000 0.989 77 E CA 1.764 58.157 56.400 -0.012 0.000 0.800 77 E CB -0.123 29.575 29.700 -0.003 0.000 0.746 77 E HN 0.764 nan 8.360 nan 0.000 0.452 78 D N -0.936 119.428 120.400 -0.059 0.000 2.311 78 D HA -0.110 4.529 4.640 -0.002 0.000 0.212 78 D C 1.254 177.523 176.300 -0.052 0.000 0.972 78 D CA 1.699 55.649 54.000 -0.083 0.000 0.887 78 D CB -0.191 40.533 40.800 -0.127 0.000 0.915 78 D HN 0.451 nan 8.370 nan 0.000 0.497 79 G N -0.778 108.003 108.800 -0.032 0.000 2.195 79 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.246 79 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.246 79 G C 0.436 175.327 174.900 -0.015 0.000 0.984 79 G CA 0.593 45.682 45.100 -0.019 0.000 0.633 79 G HN 0.707 nan 8.290 nan 0.000 0.525 80 S N -0.768 114.919 115.700 -0.021 0.000 2.614 80 S HA 0.701 5.170 4.470 -0.002 0.000 0.265 80 S C 0.045 174.647 174.600 0.003 0.000 1.303 80 S CA -0.095 58.097 58.200 -0.013 0.000 1.000 80 S CB 2.485 65.670 63.200 -0.025 0.000 0.935 80 S HN 1.064 nan 8.310 nan 0.000 0.551 81 V N 1.506 121.428 119.914 0.013 0.000 2.487 81 V HA 0.565 4.684 4.120 -0.002 0.000 0.298 81 V C 0.082 176.204 176.094 0.046 0.000 1.028 81 V CA -0.667 61.650 62.300 0.029 0.000 0.860 81 V CB 1.591 33.431 31.823 0.028 0.000 0.991 81 V HN 0.997 nan 8.190 nan 0.000 0.427 82 S N 4.103 119.841 115.700 0.065 0.000 2.480 82 S HA 0.781 5.249 4.470 -0.002 0.000 0.286 82 S C -0.761 173.902 174.600 0.104 0.000 1.180 82 S CA -0.390 57.872 58.200 0.103 0.000 1.075 82 S CB 1.140 64.416 63.200 0.127 0.000 0.996 82 S HN 0.517 nan 8.310 nan 0.000 0.487 83 V N 5.123 125.108 119.914 0.118 0.000 2.709 83 V HA 0.648 4.767 4.120 -0.002 0.000 0.308 83 V C -0.790 175.370 176.094 0.111 0.000 1.062 83 V CA -0.682 61.682 62.300 0.106 0.000 0.901 83 V CB 1.966 33.840 31.823 0.085 0.000 1.003 83 V HN 0.726 nan 8.190 nan 0.000 0.425 84 V N 3.695 123.687 119.914 0.129 0.000 2.789 84 V HA 0.670 4.789 4.120 -0.002 0.000 0.311 84 V C -0.694 175.527 176.094 0.212 0.000 1.073 84 V CA -0.472 61.897 62.300 0.116 0.000 0.921 84 V CB 1.919 33.767 31.823 0.041 0.000 1.009 84 V HN 0.943 nan 8.190 nan 0.000 0.426 85 Q N 2.494 122.393 119.800 0.166 0.000 2.313 85 Q HA 0.607 4.946 4.340 -0.002 0.000 0.255 85 Q C -2.326 173.761 176.000 0.144 0.000 0.944 85 Q CA -0.318 55.609 55.803 0.206 0.000 0.881 85 Q CB 2.623 31.433 28.738 0.120 0.000 1.375 85 Q HN 0.591 nan 8.270 nan 0.000 0.422 86 V N 3.252 123.274 119.914 0.181 0.000 2.495 86 V HA 0.571 4.690 4.120 -0.002 0.000 0.298 86 V C -0.582 175.570 176.094 0.098 0.000 1.031 86 V CA -0.519 61.839 62.300 0.096 0.000 0.871 86 V CB 1.728 33.573 31.823 0.036 0.000 0.988 86 V HN 0.758 nan 8.190 nan 0.000 0.432 87 E N 3.466 123.721 120.200 0.092 0.000 2.290 87 E HA 0.406 4.755 4.350 -0.002 0.000 0.274 87 E C -0.466 176.208 176.600 0.122 0.000 0.889 87 E CA -0.653 55.799 56.400 0.087 0.000 0.760 87 E CB 1.163 30.908 29.700 0.074 0.000 1.206 87 E HN 0.724 nan 8.360 nan 0.000 0.419 88 N N 2.612 121.370 118.700 0.098 0.000 2.735 88 N HA -0.217 4.522 4.740 -0.002 0.000 0.248 88 N C 0.395 176.022 175.510 0.195 0.000 1.083 88 N CA 1.498 54.629 53.050 0.136 0.000 0.703 88 N CB -1.194 37.385 38.487 0.152 0.000 1.005 88 N HN 0.905 nan 8.380 nan 0.000 0.550 89 G N -2.359 106.459 108.800 0.029 0.000 2.160 89 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.251 89 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.251 89 G C -0.194 174.404 174.900 -0.503 0.000 1.008 89 G CA 0.469 45.441 45.100 -0.213 0.000 0.724 89 G HN 0.447 nan 8.290 nan 0.000 0.514 90 F N -1.403 118.515 119.950 -0.052 0.000 2.591 90 F HA 0.570 5.096 4.527 -0.002 0.000 0.309 90 F C 0.414 176.193 175.800 -0.036 0.000 1.098 90 F CA -1.110 56.862 58.000 -0.047 0.000 0.937 90 F CB 1.710 40.695 39.000 -0.024 0.000 1.250 90 F HN 0.056 nan 8.300 nan 0.000 0.447 91 M N 3.856 123.535 119.600 0.132 0.000 2.513 91 M HA 0.069 4.548 4.480 -0.002 0.000 0.341 91 M C 0.911 177.268 176.300 0.095 0.000 1.689 91 M CA 0.100 55.440 55.300 0.068 0.000 1.202 91 M CB 0.555 33.169 32.600 0.024 0.000 1.996 91 M HN 0.719 nan 8.290 nan 0.000 0.458 92 K N 4.023 124.474 120.400 0.085 0.000 2.116 92 K HA 0.088 4.407 4.320 -0.002 0.000 0.203 92 K C -0.248 176.390 176.600 0.063 0.000 1.052 92 K CA 1.429 57.760 56.287 0.073 0.000 0.952 92 K CB 0.519 33.061 32.500 0.069 0.000 0.729 92 K HN 0.786 nan 8.250 nan 0.000 0.446 93 Q N -1.290 118.549 119.800 0.065 0.000 2.379 93 Q HA 0.541 4.880 4.340 -0.002 0.000 0.278 93 Q C -0.767 175.266 176.000 0.055 0.000 1.068 93 Q CA -0.590 55.252 55.803 0.065 0.000 0.816 93 Q CB 2.415 31.196 28.738 0.072 0.000 1.387 93 Q HN 0.333 nan 8.270 nan 0.000 0.413 94 G N 1.099 109.940 108.800 0.068 0.000 2.316 94 G HA2 0.002 3.961 3.960 -0.002 0.000 0.349 94 G HA3 0.002 3.961 3.960 -0.002 0.000 0.349 94 G C -1.595 173.357 174.900 0.085 0.000 1.274 94 G CA -0.627 44.504 45.100 0.052 0.000 1.018 94 G HN 0.854 nan 8.290 nan 0.000 0.486 95 H N -0.605 118.485 119.070 0.033 0.000 2.949 95 H HA 0.740 5.295 4.556 -0.002 0.000 0.356 95 H C -0.141 175.198 175.328 0.019 0.000 1.212 95 H CA -0.891 55.178 56.048 0.034 0.000 1.136 95 H CB 1.059 30.845 29.762 0.041 0.000 1.869 95 H HN 0.734 nan 8.280 nan 0.000 0.556 96 R N 0.033 120.583 120.500 0.084 0.000 2.641 96 R HA 0.441 4.779 4.340 -0.002 0.000 0.269 96 R C 0.403 176.731 176.300 0.047 0.000 1.074 96 R CA 0.631 56.735 56.100 0.006 0.000 1.133 96 R CB 0.538 30.863 30.300 0.042 0.000 1.029 96 R HN 1.017 nan 8.270 nan 0.000 0.488 97 G N 1.023 109.766 108.800 -0.095 0.000 2.526 97 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.250 97 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.250 97 G C -1.394 173.379 174.900 -0.212 0.000 1.289 97 G CA -0.824 44.203 45.100 -0.123 0.000 0.947 97 G HN 0.578 nan 8.290 nan 0.000 0.517 98 W N 0.290 121.641 121.300 0.084 0.000 2.251 98 W HA 0.526 5.184 4.660 -0.002 0.000 0.327 98 W C 1.587 178.144 176.519 0.064 0.000 1.361 98 W CA -0.396 56.985 57.345 0.059 0.000 1.234 98 W CB 0.449 29.957 29.460 0.080 0.000 1.212 98 W HN 0.407 nan 8.180 nan 0.000 0.557 99 L N 4.723 126.075 121.223 0.215 0.000 2.607 99 L HA 0.149 4.488 4.340 -0.002 0.000 0.228 99 L C 0.272 177.232 176.870 0.149 0.000 1.123 99 L CA -0.114 54.779 54.840 0.088 0.000 0.890 99 L CB -0.734 41.292 42.059 -0.055 0.000 1.103 99 L HN 0.290 nan 8.230 nan 0.000 0.468 100 V N -4.895 115.144 119.914 0.208 0.000 2.876 100 V HA 0.492 4.611 4.120 -0.002 0.000 0.312 100 V C -0.971 175.198 176.094 0.125 0.000 1.085 100 V CA -1.038 61.341 62.300 0.132 0.000 0.945 100 V CB 2.450 34.320 31.823 0.079 0.000 1.017 100 V HN -0.106 nan 8.190 nan 0.000 0.428 101 D N 2.319 122.768 120.400 0.083 0.000 2.339 101 D HA 0.354 4.993 4.640 -0.002 0.000 0.256 101 D C 0.676 176.977 176.300 0.001 0.000 1.214 101 D CA 0.197 54.239 54.000 0.069 0.000 0.877 101 D CB 1.082 41.925 40.800 0.072 0.000 1.111 101 D HN 0.636 nan 8.370 nan 0.000 0.478 102 L N 2.517 123.724 121.223 -0.027 0.000 2.425 102 L HA 0.045 4.384 4.340 -0.002 0.000 0.215 102 L C 2.267 179.142 176.870 0.008 0.000 1.065 102 L CA 0.603 55.384 54.840 -0.098 0.000 0.842 102 L CB -0.234 41.669 42.059 -0.260 0.000 1.033 102 L HN 0.467 nan 8.230 nan 0.000 0.474 103 T N -2.898 111.710 114.554 0.089 0.000 2.901 103 T HA 0.337 4.686 4.350 -0.002 0.000 0.252 103 T C 1.373 176.123 174.700 0.084 0.000 1.035 103 T CA 0.608 62.801 62.100 0.155 0.000 1.142 103 T CB 0.075 69.091 68.868 0.245 0.000 0.869 103 T HN 0.408 nan 8.240 nan 0.000 0.442 104 G N 1.484 110.341 108.800 0.096 0.000 2.509 104 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.259 104 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.259 104 G C 0.513 175.482 174.900 0.115 0.000 1.169 104 G CA 0.316 45.469 45.100 0.088 0.000 0.953 104 G HN 0.436 nan 8.290 nan 0.000 0.563 105 E N -0.361 119.880 120.200 0.070 0.000 2.358 105 E HA 0.092 4.441 4.350 -0.002 0.000 0.195 105 E C 0.950 177.511 176.600 -0.065 0.000 1.010 105 E CA 0.080 56.480 56.400 -0.001 0.000 0.856 105 E CB 0.036 29.755 29.700 0.032 0.000 0.795 105 E HN 0.263 nan 8.360 nan 0.000 0.504 106 L N 2.037 123.272 121.223 0.019 0.000 2.328 106 L HA 0.139 4.478 4.340 -0.002 0.000 0.280 106 L C -0.373 176.598 176.870 0.168 0.000 1.111 106 L CA -0.314 54.577 54.840 0.085 0.000 0.909 106 L CB 0.363 42.483 42.059 0.103 0.000 1.277 106 L HN -0.228 nan 8.230 nan 0.000 0.433 107 V N 1.227 121.189 119.914 0.081 0.000 3.113 107 V HA 0.966 5.085 4.120 -0.002 0.000 0.316 107 V C 0.798 176.930 176.094 0.062 0.000 1.125 107 V CA -0.310 62.050 62.300 0.100 0.000 1.026 107 V CB 1.188 33.061 31.823 0.084 0.000 1.080 107 V HN 0.848 nan 8.190 nan 0.000 0.444 108 G N -0.134 108.694 108.800 0.046 0.000 2.160 108 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.244 108 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.244 108 G C 0.086 174.964 174.900 -0.037 0.000 1.022 108 G CA 0.137 45.243 45.100 0.010 0.000 0.741 108 G HN 1.164 nan 8.290 nan 0.000 0.508 109 C N -0.221 119.028 119.300 -0.084 0.000 2.401 109 C HA 0.836 5.295 4.460 -0.002 0.000 0.356 109 C C 0.940 175.781 174.990 -0.249 0.000 1.192 109 C CA -0.244 58.669 59.018 -0.175 0.000 2.028 109 C CB 1.977 29.549 27.740 -0.280 0.000 2.344 109 C HN 0.488 nan 8.230 nan 0.000 0.525 110 S N 1.850 117.410 115.700 -0.233 0.000 2.060 110 S HA 0.278 4.747 4.470 -0.002 0.000 0.156 110 S C -2.719 171.794 174.600 -0.146 0.000 1.690 110 S CA -0.427 57.658 58.200 -0.192 0.000 1.238 110 S CB 0.071 63.162 63.200 -0.181 0.000 1.150 110 S HN 0.587 nan 8.310 nan 0.000 0.437 111 P HA -0.063 nan 4.420 nan 0.000 0.261 111 P C 0.121 177.367 177.300 -0.089 0.000 1.173 111 P CA 0.043 62.929 63.100 -0.356 0.000 0.760 111 P CB 0.399 31.582 31.700 -0.863 0.000 0.783 112 V N 5.690 125.574 119.914 -0.050 0.000 2.485 112 V HA -0.038 4.081 4.120 -0.002 0.000 0.287 112 V C 1.190 177.273 176.094 -0.018 0.000 1.022 112 V CA 0.613 62.846 62.300 -0.111 0.000 1.067 112 V CB 0.756 32.408 31.823 -0.286 0.000 0.967 112 V HN 0.425 nan 8.190 nan 0.000 0.479 113 V N 6.436 126.354 119.914 0.007 0.000 2.949 113 V HA 0.628 4.747 4.120 -0.002 0.000 0.245 113 V C 0.757 176.851 176.094 -0.000 0.000 1.086 113 V CA 1.268 63.573 62.300 0.009 0.000 1.097 113 V CB 0.344 32.163 31.823 -0.007 0.000 0.762 113 V HN 1.279 nan 8.190 nan 0.000 0.470 114 A N -0.535 122.302 122.820 0.028 0.000 2.566 114 A HA 0.687 5.006 4.320 -0.002 0.000 0.290 114 A C -1.176 176.475 177.584 0.111 0.000 1.071 114 A CA -0.466 51.593 52.037 0.037 0.000 0.658 114 A CB 1.239 20.228 19.000 -0.018 0.000 1.285 114 A HN 0.237 nan 8.150 nan 0.000 0.427 115 E N -0.213 120.060 120.200 0.121 0.000 2.272 115 E HA 0.712 5.061 4.350 -0.002 0.000 0.269 115 E C -1.978 174.785 176.600 0.272 0.000 0.877 115 E CA -0.451 56.049 56.400 0.167 0.000 0.755 115 E CB 1.665 31.395 29.700 0.050 0.000 1.192 115 E HN 0.968 nan 8.360 nan 0.000 0.422 116 F N 2.329 122.360 119.950 0.135 0.000 2.672 116 F HA 0.435 4.961 4.527 -0.002 0.000 0.311 116 F C 0.339 176.228 175.800 0.147 0.000 1.113 116 F CA 0.324 58.376 58.000 0.086 0.000 0.996 116 F CB 1.703 40.698 39.000 -0.007 0.000 1.286 116 F HN 0.589 nan 8.300 nan 0.000 0.441 117 G N 2.658 110.985 108.800 -0.788 0.000 2.296 117 G HA2 0.147 4.106 3.960 -0.002 0.000 0.282 117 G HA3 0.147 4.106 3.960 -0.002 0.000 0.282 117 G C 1.194 175.967 174.900 -0.212 0.000 1.014 117 G CA 1.187 45.954 45.100 -0.554 0.000 0.812 117 G HN 2.488 nan 8.290 nan 0.000 0.508 118 G N -1.842 106.830 108.800 -0.213 0.000 2.136 118 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.242 118 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.242 118 G C 0.050 174.632 174.900 -0.530 0.000 0.989 118 G CA 0.810 45.721 45.100 -0.316 0.000 0.682 118 G HN 1.404 nan 8.290 nan 0.000 0.522 119 H N -0.642 118.361 119.070 -0.111 0.000 2.768 119 H HA 0.473 5.028 4.556 -0.002 0.000 0.371 119 H C 0.127 175.381 175.328 -0.123 0.000 1.151 119 H CA -0.753 55.157 56.048 -0.230 0.000 1.165 119 H CB 1.385 30.794 29.762 -0.588 0.000 1.722 119 H HN 0.210 nan 8.280 nan 0.000 0.543 120 R N 1.795 122.228 120.500 -0.112 0.000 2.368 120 R HA 0.328 4.667 4.340 -0.002 0.000 0.302 120 R C -0.908 175.280 176.300 -0.187 0.000 1.002 120 R CA -0.479 55.510 56.100 -0.185 0.000 0.929 120 R CB 1.010 30.960 30.300 -0.584 0.000 1.073 120 R HN 0.458 nan 8.270 nan 0.000 0.464 121 Y N 0.234 120.538 120.300 0.007 0.000 2.409 121 Y HA 0.458 5.007 4.550 -0.002 0.000 0.339 121 Y C 0.378 176.361 175.900 0.138 0.000 1.033 121 Y CA -0.766 57.411 58.100 0.128 0.000 1.094 121 Y CB 2.028 40.529 38.460 0.069 0.000 1.210 121 Y HN 0.614 nan 8.280 nan 0.000 0.456 122 A N 1.636 124.662 122.820 0.343 0.000 2.293 122 A HA 0.613 4.932 4.320 -0.002 0.000 0.302 122 A C 0.053 177.696 177.584 0.098 0.000 1.119 122 A CA -0.497 51.682 52.037 0.237 0.000 0.823 122 A CB 0.192 19.278 19.000 0.143 0.000 1.097 122 A HN 0.774 nan 8.150 nan 0.000 0.491 123 S N 0.432 116.142 115.700 0.018 0.000 2.661 123 S HA 0.818 5.286 4.470 -0.002 0.000 0.265 123 S C 0.697 175.279 174.600 -0.029 0.000 1.225 123 S CA 0.137 58.325 58.200 -0.020 0.000 0.986 123 S CB 0.706 63.871 63.200 -0.059 0.000 1.008 123 S HN 2.680 nan 8.310 nan 0.000 0.565 124 G N -0.170 108.620 108.800 -0.016 0.000 2.447 124 G HA2 0.083 4.042 3.960 -0.002 0.000 0.220 124 G HA3 0.083 4.042 3.960 -0.002 0.000 0.220 124 G C -0.729 174.169 174.900 -0.003 0.000 1.261 124 G CA -0.225 44.870 45.100 -0.009 0.000 1.000 124 G HN 1.156 nan 8.290 nan 0.000 0.515 125 M N 0.508 120.105 119.600 -0.005 0.000 2.146 125 M HA 0.668 5.147 4.480 -0.002 0.000 0.357 125 M C -0.338 175.958 176.300 -0.007 0.000 1.261 125 M CA -0.468 54.829 55.300 -0.005 0.000 1.106 125 M CB 1.318 33.917 32.600 -0.002 0.000 1.612 125 M HN 0.792 nan 8.290 nan 0.000 0.470 126 V N 7.674 127.582 119.914 -0.011 0.000 2.376 126 V HA 0.455 4.574 4.120 -0.002 0.000 0.287 126 V C -0.338 175.746 176.094 -0.016 0.000 1.015 126 V CA -0.581 61.712 62.300 -0.012 0.000 0.834 126 V CB 1.163 32.975 31.823 -0.018 0.000 1.001 126 V HN 0.795 nan 8.190 nan 0.000 0.428 127 I N 5.111 125.679 120.570 -0.003 0.000 2.331 127 I HA 0.382 4.551 4.170 -0.002 0.000 0.292 127 I C -0.349 175.773 176.117 0.008 0.000 0.998 127 I CA -0.601 60.703 61.300 0.007 0.000 1.267 127 I CB 1.870 39.883 38.000 0.023 0.000 1.386 127 I HN 0.276 nan 8.210 nan 0.000 0.476 128 V N 5.995 125.906 119.914 -0.004 0.000 2.350 128 V HA 0.484 4.603 4.120 -0.002 0.000 0.276 128 V C 0.113 176.255 176.094 0.081 0.000 1.028 128 V CA -0.058 62.242 62.300 -0.000 0.000 0.860 128 V CB 1.185 32.935 31.823 -0.122 0.000 0.990 128 V HN 0.861 nan 8.190 nan 0.000 0.453 129 T N 2.778 117.427 114.554 0.157 0.000 2.645 129 T HA 0.879 5.228 4.350 -0.002 0.000 0.300 129 T C -0.267 174.548 174.700 0.191 0.000 1.210 129 T CA 0.457 62.652 62.100 0.159 0.000 1.034 129 T CB 1.760 70.685 68.868 0.094 0.000 1.537 129 T HN 1.475 nan 8.240 nan 0.000 0.492 130 G N 1.014 109.883 108.800 0.115 0.000 2.315 130 G HA2 0.161 4.120 3.960 -0.002 0.000 0.296 130 G HA3 0.161 4.120 3.960 -0.002 0.000 0.296 130 G C -0.900 174.018 174.900 0.030 0.000 1.289 130 G CA -0.256 44.880 45.100 0.059 0.000 0.996 130 G HN 0.811 nan 8.290 nan 0.000 0.487 131 K N 0.938 121.327 120.400 -0.019 0.000 2.325 131 K HA 0.203 4.522 4.320 -0.002 0.000 0.258 131 K C 1.244 177.845 176.600 0.001 0.000 1.250 131 K CA 0.812 57.085 56.287 -0.024 0.000 1.260 131 K CB -0.883 31.579 32.500 -0.063 0.000 0.785 131 K HN 1.615 nan 8.250 nan 0.000 0.501 132 G N 4.022 112.831 108.800 0.015 0.000 2.852 132 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.228 132 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.228 132 G C 0.253 175.171 174.900 0.030 0.000 1.227 132 G CA 0.598 45.713 45.100 0.026 0.000 0.854 132 G HN 1.156 nan 8.290 nan 0.000 0.573 133 N N -1.424 117.301 118.700 0.041 0.000 2.696 133 N HA -0.270 4.469 4.740 -0.002 0.000 0.249 133 N C 0.916 176.465 175.510 0.066 0.000 1.090 133 N CA 0.391 53.468 53.050 0.045 0.000 0.716 133 N CB -0.702 37.799 38.487 0.023 0.000 1.020 133 N HN 0.879 nan 8.380 nan 0.000 0.548 134 S N -1.394 114.365 115.700 0.098 0.000 2.607 134 S HA 0.522 4.991 4.470 -0.002 0.000 0.272 134 S C 1.144 175.891 174.600 0.244 0.000 1.166 134 S CA -0.064 58.216 58.200 0.133 0.000 1.021 134 S CB 1.156 64.403 63.200 0.079 0.000 1.113 134 S HN 0.267 nan 8.310 nan 0.000 0.531 135 G N -0.023 109.013 108.800 0.394 0.000 3.741 135 G HA2 0.233 4.192 3.960 -0.002 0.000 0.263 135 G HA3 0.233 4.192 3.960 -0.002 0.000 0.263 135 G C 0.527 175.653 174.900 0.375 0.000 1.175 135 G CA -0.626 44.738 45.100 0.439 0.000 1.642 135 G HN 0.676 nan 8.290 nan 0.000 0.644 136 K N -0.352 120.230 120.400 0.303 0.000 2.057 136 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 136 K C 2.525 179.135 176.600 0.017 0.000 1.050 136 K CA 1.498 57.856 56.287 0.119 0.000 0.935 136 K CB -0.008 32.582 32.500 0.150 0.000 0.715 136 K HN 0.228 nan 8.250 nan 0.000 0.439 137 T N 1.431 116.044 114.554 0.099 0.000 2.777 137 T HA -0.058 4.291 4.350 -0.002 0.000 0.266 137 T C -1.094 173.704 174.700 0.164 0.000 1.040 137 T CA 1.121 63.304 62.100 0.137 0.000 1.141 137 T CB -0.752 68.224 68.868 0.180 0.000 0.868 137 T HN 0.098 nan 8.240 nan 0.000 0.444 138 P HA -0.010 nan 4.420 nan 0.000 0.217 138 P C 1.682 178.953 177.300 -0.049 0.000 1.150 138 P CA 0.542 63.712 63.100 0.116 0.000 0.832 138 P CB -0.109 31.727 31.700 0.226 0.000 0.787 139 L N 0.282 121.397 121.223 -0.181 0.000 2.056 139 L HA -0.095 4.244 4.340 -0.002 0.000 0.207 139 L C 2.135 178.772 176.870 -0.388 0.000 1.078 139 L CA 2.066 56.648 54.840 -0.431 0.000 0.749 139 L CB -1.008 40.508 42.059 -0.904 0.000 0.901 139 L HN -0.055 nan 8.230 nan 0.000 0.433 140 V N -2.891 116.835 119.914 -0.312 0.000 2.427 140 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 140 V C 2.507 178.343 176.094 -0.429 0.000 1.051 140 V CA 1.450 63.540 62.300 -0.350 0.000 1.048 140 V CB -1.190 30.450 31.823 -0.305 0.000 0.666 140 V HN 0.442 nan 8.190 nan 0.000 0.456 141 H N 0.937 119.859 119.070 -0.247 0.000 2.389 141 H HA 0.107 4.662 4.556 -0.002 0.000 0.299 141 H C 2.521 177.610 175.328 -0.399 0.000 1.081 141 H CA 1.893 57.769 56.048 -0.287 0.000 1.345 141 H CB -0.181 29.546 29.762 -0.058 0.000 1.393 141 H HN 0.590 nan 8.280 nan 0.000 0.520 142 A N 1.034 123.728 122.820 -0.210 0.000 1.898 142 A HA -0.086 4.233 4.320 -0.002 0.000 0.216 142 A C 2.663 179.996 177.584 -0.418 0.000 1.181 142 A CA 0.758 52.636 52.037 -0.264 0.000 0.620 142 A CB -0.833 18.025 19.000 -0.237 0.000 0.819 142 A HN 0.275 nan 8.150 nan 0.000 0.442 143 L N -0.657 120.293 121.223 -0.456 0.000 2.083 143 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 143 L C 2.762 179.271 176.870 -0.602 0.000 1.083 143 L CA 1.077 55.601 54.840 -0.527 0.000 0.752 143 L CB -0.621 41.168 42.059 -0.450 0.000 0.899 143 L HN 0.518 nan 8.230 nan 0.000 0.433 144 G N -0.957 107.409 108.800 -0.724 0.000 2.446 144 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.217 144 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.217 144 G C 1.504 175.871 174.900 -0.889 0.000 1.168 144 G CA 0.546 45.034 45.100 -1.019 0.000 0.771 144 G HN 0.286 nan 8.290 nan 0.000 0.551 145 E N 1.040 120.789 120.200 -0.753 0.000 2.047 145 E HA -0.054 4.295 4.350 -0.002 0.000 0.191 145 E C 2.884 179.287 176.600 -0.327 0.000 0.987 145 E CA 1.141 57.380 56.400 -0.269 0.000 0.799 145 E CB -0.386 29.244 29.700 -0.116 0.000 0.752 145 E HN 0.260 nan 8.360 nan 0.000 0.449 146 A N 1.357 123.845 122.820 -0.554 0.000 1.883 146 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 146 A C 2.449 179.633 177.584 -0.667 0.000 1.186 146 A CA 1.440 52.947 52.037 -0.882 0.000 0.624 146 A CB -0.741 17.251 19.000 -1.681 0.000 0.822 146 A HN 0.308 nan 8.150 nan 0.000 0.444 147 L N -0.873 120.009 121.223 -0.568 0.000 2.217 147 L HA -0.020 4.319 4.340 -0.002 0.000 0.211 147 L C 2.715 179.449 176.870 -0.227 0.000 1.107 147 L CA 0.692 55.304 54.840 -0.379 0.000 0.783 147 L CB -0.703 41.124 42.059 -0.387 0.000 0.919 147 L HN 0.486 nan 8.230 nan 0.000 0.442 148 G N -0.390 108.291 108.800 -0.199 0.000 2.408 148 G HA2 0.088 4.047 3.960 -0.002 0.000 0.217 148 G HA3 0.088 4.047 3.960 -0.002 0.000 0.217 148 G C 1.310 176.172 174.900 -0.063 0.000 1.150 148 G CA 0.806 45.855 45.100 -0.085 0.000 0.776 148 G HN 0.508 nan 8.290 nan 0.000 0.542 149 G N 0.716 109.468 108.800 -0.081 0.000 2.686 149 G HA2 -0.424 3.535 3.960 -0.002 0.000 0.329 149 G HA3 -0.424 3.535 3.960 -0.002 0.000 0.329 149 G C 1.295 176.194 174.900 -0.001 0.000 1.187 149 G CA 1.053 46.134 45.100 -0.032 0.000 0.965 149 G HN 0.524 nan 8.290 nan 0.000 0.549 150 K N 1.487 121.892 120.400 0.008 0.000 2.366 150 K HA 0.121 4.440 4.320 -0.002 0.000 0.198 150 K C 0.066 176.676 176.600 0.016 0.000 1.044 150 K CA 0.823 57.120 56.287 0.017 0.000 0.973 150 K CB 0.059 32.572 32.500 0.022 0.000 0.767 150 K HN 0.467 nan 8.250 nan 0.000 0.475 151 D N 1.117 121.524 120.400 0.012 0.000 2.268 151 D HA 0.173 4.812 4.640 -0.002 0.000 0.249 151 D C -0.250 176.061 176.300 0.017 0.000 1.008 151 D CA -0.342 53.668 54.000 0.018 0.000 0.939 151 D CB 1.322 42.132 40.800 0.017 0.000 1.170 151 D HN -0.161 nan 8.370 nan 0.000 0.468 152 K N 0.550 120.950 120.400 0.000 0.000 2.237 152 K HA 0.207 4.526 4.320 -0.002 0.000 0.270 152 K C -0.341 176.230 176.600 -0.050 0.000 1.015 152 K CA -0.428 55.825 56.287 -0.057 0.000 0.949 152 K CB 0.631 33.058 32.500 -0.122 0.000 0.976 152 K HN 0.420 nan 8.250 nan 0.000 0.472 153 Y N -1.030 119.195 120.300 -0.124 0.000 2.419 153 Y HA 0.629 5.178 4.550 -0.002 0.000 0.328 153 Y C -0.452 175.324 175.900 -0.206 0.000 1.162 153 Y CA -1.419 56.586 58.100 -0.159 0.000 1.174 153 Y CB 0.926 39.295 38.460 -0.151 0.000 1.228 153 Y HN 0.490 nan 8.280 nan 0.000 0.473 154 A N 1.867 124.589 122.820 -0.163 0.000 2.310 154 A HA 0.670 4.989 4.320 -0.002 0.000 0.299 154 A C -0.514 177.026 177.584 -0.072 0.000 1.147 154 A CA -0.592 51.275 52.037 -0.282 0.000 0.818 154 A CB 0.271 19.047 19.000 -0.374 0.000 1.096 154 A HN 0.814 nan 8.150 nan 0.000 0.495 155 T N 1.960 116.451 114.554 -0.106 0.000 2.809 155 T HA 0.476 4.825 4.350 -0.002 0.000 0.284 155 T C -0.654 174.026 174.700 -0.033 0.000 0.992 155 T CA -0.255 61.842 62.100 -0.005 0.000 0.957 155 T CB 1.061 69.972 68.868 0.073 0.000 0.942 155 T HN 0.401 nan 8.240 nan 0.000 0.439 156 V N 5.175 125.087 119.914 -0.003 0.000 2.347 156 V HA 0.453 4.572 4.120 -0.002 0.000 0.280 156 V C 0.288 176.420 176.094 0.063 0.000 1.021 156 V CA -0.792 61.523 62.300 0.024 0.000 0.847 156 V CB 1.065 32.913 31.823 0.041 0.000 0.990 156 V HN 0.697 nan 8.190 nan 0.000 0.444 157 R N 4.175 124.655 120.500 -0.033 0.000 2.460 157 R HA 0.700 5.039 4.340 -0.002 0.000 0.303 157 R C -1.316 175.025 176.300 0.069 0.000 0.968 157 R CA -0.490 55.481 56.100 -0.216 0.000 0.889 157 R CB 1.983 31.742 30.300 -0.902 0.000 1.123 157 R HN 0.591 nan 8.270 nan 0.000 0.455 158 F N -0.091 119.882 119.950 0.039 0.000 2.635 158 F HA 0.347 4.873 4.527 -0.001 0.000 0.314 158 F C 0.129 175.994 175.800 0.109 0.000 1.119 158 F CA -0.169 57.848 58.000 0.028 0.000 1.000 158 F CB 1.886 40.660 39.000 -0.376 0.000 1.278 158 F HN 0.714 nan 8.300 nan 0.000 0.446 159 G N 3.727 112.027 108.800 -0.833 0.000 2.371 159 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.299 159 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.299 159 G C -0.707 174.005 174.900 -0.313 0.000 1.014 159 G CA 0.473 45.143 45.100 -0.717 0.000 1.097 159 G HN 0.576 nan 8.290 nan 0.000 0.512 160 E N -0.459 119.584 120.200 -0.261 0.000 2.331 160 E HA 0.344 4.693 4.350 -0.002 0.000 0.275 160 E C -2.391 173.978 176.600 -0.385 0.000 0.895 160 E CA -1.937 54.227 56.400 -0.393 0.000 0.753 160 E CB 2.370 31.649 29.700 -0.701 0.000 1.216 160 E HN 0.065 nan 8.360 nan 0.000 0.434 161 P HA 0.196 nan 4.420 nan 0.000 0.228 161 P C -0.391 176.790 177.300 -0.198 0.000 1.748 161 P CA 0.195 63.184 63.100 -0.185 0.000 0.909 161 P CB -0.040 31.583 31.700 -0.129 0.000 1.882 162 L N -0.076 120.972 121.223 -0.292 0.000 2.323 162 L HA 0.413 4.752 4.340 -0.002 0.000 0.265 162 L C 0.856 177.719 176.870 -0.011 0.000 1.012 162 L CA -1.162 53.551 54.840 -0.211 0.000 0.820 162 L CB 1.955 43.772 42.059 -0.404 0.000 1.334 162 L HN -0.023 nan 8.230 nan 0.000 0.427 163 S N -0.136 115.597 115.700 0.054 0.000 2.549 163 S HA 0.336 4.804 4.470 -0.002 0.000 0.286 163 S C 1.057 175.769 174.600 0.187 0.000 1.314 163 S CA 0.180 58.437 58.200 0.096 0.000 1.062 163 S CB 0.943 64.178 63.200 0.058 0.000 0.865 163 S HN 1.125 nan 8.310 nan 0.000 0.498 164 G N 1.391 110.275 108.800 0.140 0.000 2.184 164 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.264 164 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.264 164 G C -0.124 174.860 174.900 0.139 0.000 0.975 164 G CA 0.406 45.576 45.100 0.117 0.000 0.642 164 G HN 0.838 nan 8.290 nan 0.000 0.536 165 Y N 0.943 121.255 120.300 0.020 0.000 2.359 165 Y HA 0.385 4.934 4.550 -0.002 0.000 0.334 165 Y C 0.939 176.863 175.900 0.040 0.000 1.058 165 Y CA -0.257 57.860 58.100 0.029 0.000 1.244 165 Y CB 0.714 39.169 38.460 -0.009 0.000 1.187 165 Y HN 0.290 nan 8.280 nan 0.000 0.510 166 N N 1.144 119.948 118.700 0.174 0.000 2.518 166 N HA 0.032 4.771 4.740 -0.002 0.000 0.266 166 N C 0.359 176.006 175.510 0.228 0.000 1.196 166 N CA 0.324 53.497 53.050 0.206 0.000 0.947 166 N CB 0.797 39.427 38.487 0.238 0.000 1.098 166 N HN 0.677 nan 8.380 nan 0.000 0.450 167 T N -1.585 113.074 114.554 0.174 0.000 3.170 167 T HA 0.157 4.506 4.350 -0.002 0.000 0.288 167 T C -0.271 174.603 174.700 0.291 0.000 0.992 167 T CA -0.565 61.554 62.100 0.032 0.000 0.909 167 T CB -0.210 68.623 68.868 -0.058 0.000 1.133 167 T HN 0.447 nan 8.240 nan 0.000 0.530 168 D N 0.714 121.360 120.400 0.410 0.000 2.317 168 D HA 0.237 4.875 4.640 -0.002 0.000 0.234 168 D C 0.362 176.940 176.300 0.464 0.000 1.112 168 D CA -0.810 53.416 54.000 0.378 0.000 0.840 168 D CB 1.048 41.988 40.800 0.233 0.000 1.078 168 D HN 0.066 nan 8.370 nan 0.000 0.486 169 F N 4.824 124.966 119.950 0.320 0.000 2.161 169 F HA -0.233 4.292 4.527 -0.002 0.000 0.300 169 F C 1.659 177.523 175.800 0.108 0.000 1.089 169 F CA 1.399 59.486 58.000 0.145 0.000 1.282 169 F CB 0.150 39.251 39.000 0.168 0.000 1.010 169 F HN 0.375 nan 8.300 nan 0.000 0.485 170 N N 0.043 118.885 118.700 0.237 0.000 2.244 170 N HA -0.121 4.618 4.740 -0.002 0.000 0.183 170 N C 2.023 177.532 175.510 -0.000 0.000 1.016 170 N CA 1.394 54.509 53.050 0.109 0.000 0.866 170 N CB -0.541 38.047 38.487 0.168 0.000 0.980 170 N HN 0.246 nan 8.380 nan 0.000 0.430 171 V N 0.992 120.933 119.914 0.044 0.000 2.453 171 V HA -0.159 3.960 4.120 -0.002 0.000 0.247 171 V C 1.980 178.045 176.094 -0.048 0.000 1.048 171 V CA 0.940 63.257 62.300 0.028 0.000 1.049 171 V CB -0.628 31.249 31.823 0.091 0.000 0.672 171 V HN 0.121 nan 8.190 nan 0.000 0.457 172 F N 1.937 121.696 119.950 -0.318 0.000 2.043 172 F HA -0.242 4.285 4.527 -0.001 0.000 0.297 172 F C 2.375 177.867 175.800 -0.513 0.000 1.121 172 F CA 2.405 60.074 58.000 -0.551 0.000 1.199 172 F CB -0.780 37.486 39.000 -1.223 0.000 0.968 172 F HN 0.111 nan 8.300 nan 0.000 0.478 173 V N -1.563 117.891 119.914 -0.767 0.000 2.490 173 V HA -0.247 3.872 4.120 -0.002 0.000 0.250 173 V C 2.259 178.093 176.094 -0.434 0.000 1.061 173 V CA 2.285 64.163 62.300 -0.702 0.000 1.064 173 V CB -1.099 30.446 31.823 -0.464 0.000 0.670 173 V HN 0.485 nan 8.190 nan 0.000 0.461 174 D N 0.573 120.828 120.400 -0.242 0.000 2.117 174 D HA -0.223 4.416 4.640 -0.002 0.000 0.197 174 D C 1.800 177.950 176.300 -0.251 0.000 0.987 174 D CA 1.819 55.760 54.000 -0.098 0.000 0.829 174 D CB -0.095 40.721 40.800 0.026 0.000 0.961 174 D HN 0.507 nan 8.370 nan 0.000 0.460 175 D N 0.350 120.593 120.400 -0.263 0.000 2.144 175 D HA -0.120 4.519 4.640 -0.002 0.000 0.199 175 D C 2.186 178.288 176.300 -0.331 0.000 0.984 175 D CA 0.358 54.213 54.000 -0.241 0.000 0.834 175 D CB -0.068 40.630 40.800 -0.169 0.000 0.955 175 D HN 0.321 nan 8.370 nan 0.000 0.465 176 I N 1.142 121.407 120.570 -0.508 0.000 2.252 176 I HA -0.155 4.014 4.170 -0.002 0.000 0.245 176 I C 2.487 178.361 176.117 -0.404 0.000 1.102 176 I CA 0.566 61.578 61.300 -0.481 0.000 1.385 176 I CB -1.389 36.220 38.000 -0.652 0.000 1.064 176 I HN -0.129 nan 8.210 nan 0.000 0.414 177 A N 1.188 123.688 122.820 -0.534 0.000 1.877 177 A HA -0.246 4.073 4.320 -0.002 0.000 0.216 177 A C 2.574 179.840 177.584 -0.529 0.000 1.186 177 A CA 1.938 53.564 52.037 -0.684 0.000 0.620 177 A CB -0.748 17.442 19.000 -1.351 0.000 0.822 177 A HN 0.373 nan 8.150 nan 0.000 0.443 178 R N -0.331 119.886 120.500 -0.473 0.000 2.091 178 R HA -0.120 4.219 4.340 -0.002 0.000 0.238 178 R C 2.257 178.500 176.300 -0.095 0.000 1.136 178 R CA 1.610 57.559 56.100 -0.251 0.000 0.959 178 R CB -0.456 29.746 30.300 -0.163 0.000 0.856 178 R HN 0.434 nan 8.270 nan 0.000 0.437 179 A N 1.047 123.820 122.820 -0.077 0.000 1.845 179 A HA -0.183 4.136 4.320 -0.002 0.000 0.215 179 A C 2.245 179.885 177.584 0.094 0.000 1.195 179 A CA 1.781 53.857 52.037 0.064 0.000 0.616 179 A CB -0.544 18.444 19.000 -0.021 0.000 0.832 179 A HN 0.403 nan 8.150 nan 0.000 0.443 180 M N -0.811 118.803 119.600 0.024 0.000 2.358 180 M HA -0.042 4.437 4.480 -0.002 0.000 0.264 180 M C 1.807 178.250 176.300 0.238 0.000 1.064 180 M CA 0.999 56.382 55.300 0.140 0.000 1.093 180 M CB -0.321 32.347 32.600 0.114 0.000 1.401 180 M HN 0.342 nan 8.290 nan 0.000 0.440 181 L N -0.841 120.452 121.223 0.118 0.000 2.341 181 L HA -0.108 4.231 4.340 -0.002 0.000 0.214 181 L C 1.811 178.699 176.870 0.031 0.000 1.115 181 L CA 0.945 55.862 54.840 0.127 0.000 0.820 181 L CB -0.000 42.071 42.059 0.021 0.000 0.944 181 L HN 0.347 nan 8.230 nan 0.000 0.452 182 Q N -2.150 117.630 119.800 -0.034 0.000 2.185 182 Q HA 0.229 4.568 4.340 -0.002 0.000 0.234 182 Q C -0.536 175.140 176.000 -0.540 0.000 0.819 182 Q CA -0.015 55.617 55.803 -0.286 0.000 0.961 182 Q CB 1.251 29.721 28.738 -0.446 0.000 1.140 182 Q HN 0.382 nan 8.270 nan 0.000 0.492 183 H N -0.671 118.538 119.070 0.233 0.000 2.894 183 H HA 0.258 4.813 4.556 -0.001 0.000 0.367 183 H C -0.052 175.167 175.328 -0.182 0.000 1.144 183 H CA -0.456 55.645 56.048 0.090 0.000 1.180 183 H CB 1.895 31.654 29.762 -0.004 0.000 1.758 183 H HN -0.035 nan 8.280 nan 0.000 0.541 184 R N 1.548 121.632 120.500 -0.693 0.000 2.090 184 R HA 0.073 4.412 4.340 -0.002 0.000 0.228 184 R C -0.236 175.819 176.300 -0.409 0.000 1.110 184 R CA 0.739 56.137 56.100 -1.170 0.000 0.973 184 R CB 0.416 29.806 30.300 -1.516 0.000 0.869 184 R HN 0.231 nan 8.270 nan 0.000 0.440 185 V N 2.230 122.013 119.914 -0.218 0.000 2.409 185 V HA 0.395 4.514 4.120 -0.002 0.000 0.291 185 V C -0.432 175.640 176.094 -0.036 0.000 1.020 185 V CA -0.595 61.631 62.300 -0.123 0.000 0.848 185 V CB 1.693 33.447 31.823 -0.114 0.000 0.990 185 V HN 0.114 nan 8.190 nan 0.000 0.430 186 I N 4.666 125.207 120.570 -0.048 0.000 2.582 186 I HA 0.577 4.746 4.170 -0.002 0.000 0.292 186 I C -0.814 175.272 176.117 -0.052 0.000 1.066 186 I CA -0.925 60.363 61.300 -0.021 0.000 1.053 186 I CB 2.486 40.474 38.000 -0.020 0.000 1.241 186 I HN 0.252 nan 8.210 nan 0.000 0.421 187 V N 6.633 126.532 119.914 -0.024 0.000 2.495 187 V HA 0.491 4.610 4.120 -0.002 0.000 0.298 187 V C -0.233 175.840 176.094 -0.035 0.000 1.031 187 V CA -0.470 61.774 62.300 -0.093 0.000 0.871 187 V CB 2.164 33.870 31.823 -0.195 0.000 0.988 187 V HN 0.461 nan 8.190 nan 0.000 0.432 188 I N 3.624 124.187 120.570 -0.012 0.000 2.382 188 I HA 0.332 4.501 4.170 -0.002 0.000 0.285 188 I C -0.561 175.611 176.117 0.092 0.000 1.007 188 I CA -0.356 61.000 61.300 0.094 0.000 1.142 188 I CB 1.581 39.683 38.000 0.171 0.000 1.289 188 I HN 0.508 nan 8.210 nan 0.000 0.453 189 D N 5.872 126.349 120.400 0.128 0.000 2.365 189 D HA 0.173 4.812 4.640 -0.002 0.000 0.237 189 D C -0.162 176.268 176.300 0.217 0.000 1.190 189 D CA 0.750 54.850 54.000 0.168 0.000 0.867 189 D CB 0.801 41.760 40.800 0.264 0.000 1.050 189 D HN 0.554 nan 8.370 nan 0.000 0.491 190 S N 3.100 118.887 115.700 0.146 0.000 2.911 190 S HA -0.202 4.267 4.470 -0.002 0.000 0.837 190 S C 0.102 174.775 174.600 0.122 0.000 0.825 190 S CA -0.446 57.820 58.200 0.111 0.000 1.489 190 S CB -0.768 62.479 63.200 0.078 0.000 1.063 190 S HN 0.473 nan 8.310 nan 0.000 0.469 191 L N 6.019 127.308 121.223 0.110 0.000 2.667 191 L HA 0.388 4.727 4.340 -0.002 0.000 0.232 191 L C 1.939 178.875 176.870 0.111 0.000 1.138 191 L CA 1.195 56.114 54.840 0.131 0.000 0.921 191 L CB -0.301 41.835 42.059 0.128 0.000 1.180 191 L HN 0.775 nan 8.230 nan 0.000 0.487 192 K N -0.401 120.040 120.400 0.068 0.000 2.044 192 K HA -0.238 4.081 4.320 -0.002 0.000 0.210 192 K C 1.253 177.873 176.600 0.032 0.000 1.049 192 K CA 2.116 58.425 56.287 0.035 0.000 0.927 192 K CB -0.078 32.421 32.500 -0.002 0.000 0.713 192 K HN 0.242 nan 8.250 nan 0.000 0.443 193 N N 0.487 119.190 118.700 0.006 0.000 2.515 193 N HA -0.075 4.664 4.740 -0.002 0.000 0.185 193 N C 1.456 177.083 175.510 0.196 0.000 1.109 193 N CA 0.931 53.990 53.050 0.016 0.000 0.903 193 N CB 0.400 38.737 38.487 -0.250 0.000 0.969 193 N HN 0.364 nan 8.380 nan 0.000 0.450 194 V N -1.886 118.177 119.914 0.249 0.000 2.500 194 V HA 0.179 4.298 4.120 -0.002 0.000 0.243 194 V C 1.109 177.302 176.094 0.165 0.000 1.039 194 V CA 0.566 63.031 62.300 0.274 0.000 1.053 194 V CB -0.129 31.885 31.823 0.319 0.000 0.695 194 V HN -0.045 nan 8.190 nan 0.000 0.463 208 S N 4.212 119.874 115.700 -0.062 0.000 2.600 208 S HA 0.387 4.856 4.470 -0.002 0.000 0.265 208 S C 0.950 175.521 174.600 -0.049 0.000 1.325 208 S CA -0.433 57.705 58.200 -0.103 0.000 1.002 208 S CB 1.456 64.519 63.200 -0.229 0.000 0.921 208 S HN 0.726 nan 8.310 nan 0.000 0.554 209 R N 0.992 121.474 120.500 -0.030 0.000 2.066 209 R HA -0.022 4.317 4.340 -0.002 0.000 0.232 209 R C 2.603 178.957 176.300 0.091 0.000 1.131 209 R CA 1.368 57.502 56.100 0.058 0.000 0.955 209 R CB -1.202 29.123 30.300 0.043 0.000 0.851 209 R HN 0.868 nan 8.270 nan 0.000 0.432 210 G N 0.773 109.566 108.800 -0.011 0.000 2.440 210 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.218 210 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.218 210 G C 1.553 176.507 174.900 0.089 0.000 1.154 210 G CA 0.874 46.018 45.100 0.073 0.000 0.767 210 G HN 0.419 nan 8.290 nan 0.000 0.552 211 A N 0.354 123.000 122.820 -0.290 0.000 1.877 211 A HA 0.046 4.365 4.320 -0.002 0.000 0.216 211 A C 2.193 179.872 177.584 0.159 0.000 1.186 211 A CA 1.631 53.645 52.037 -0.038 0.000 0.620 211 A CB -0.582 18.315 19.000 -0.171 0.000 0.822 211 A HN 0.404 nan 8.150 nan 0.000 0.443 212 F N 1.278 121.235 119.950 0.011 0.000 2.171 212 F HA -0.157 4.368 4.527 -0.002 0.000 0.300 212 F C 1.711 177.551 175.800 0.067 0.000 1.090 212 F CA 1.904 59.927 58.000 0.039 0.000 1.293 212 F CB -0.161 38.848 39.000 0.015 0.000 1.013 212 F HN 0.239 nan 8.300 nan 0.000 0.486 213 D N 0.346 120.799 120.400 0.087 0.000 2.144 213 D HA -0.176 4.463 4.640 -0.002 0.000 0.199 213 D C 2.284 178.568 176.300 -0.028 0.000 0.984 213 D CA 1.145 55.157 54.000 0.020 0.000 0.834 213 D CB -0.549 40.321 40.800 0.117 0.000 0.955 213 D HN 0.306 nan 8.370 nan 0.000 0.465 214 L N 0.754 122.017 121.223 0.067 0.000 1.994 214 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 214 L C 2.156 179.019 176.870 -0.012 0.000 1.071 214 L CA 1.258 56.138 54.840 0.067 0.000 0.745 214 L CB -0.609 41.584 42.059 0.224 0.000 0.892 214 L HN 0.007 nan 8.230 nan 0.000 0.431 215 L N -0.813 120.380 121.223 -0.050 0.000 2.043 215 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 215 L C 2.549 179.330 176.870 -0.147 0.000 1.075 215 L CA 2.002 56.787 54.840 -0.091 0.000 0.752 215 L CB -1.579 40.398 42.059 -0.138 0.000 0.891 215 L HN 0.359 nan 8.230 nan 0.000 0.432 216 S N -0.390 115.155 115.700 -0.258 0.000 2.387 216 S HA -0.115 4.354 4.470 -0.002 0.000 0.226 216 S C 1.359 175.902 174.600 -0.095 0.000 1.026 216 S CA 1.219 59.289 58.200 -0.217 0.000 0.972 216 S CB -0.048 62.960 63.200 -0.320 0.000 0.814 216 S HN 0.497 nan 8.310 nan 0.000 0.477 217 D N 0.768 121.126 120.400 -0.071 0.000 2.324 217 D HA 0.200 4.839 4.640 -0.002 0.000 0.212 217 D C 1.757 178.041 176.300 -0.027 0.000 0.984 217 D CA 0.027 54.007 54.000 -0.034 0.000 0.885 217 D CB -0.357 40.422 40.800 -0.036 0.000 0.996 217 D HN 0.262 nan 8.370 nan 0.000 0.505 218 I N 1.721 122.268 120.570 -0.038 0.000 2.118 218 I HA -0.251 3.918 4.170 -0.002 0.000 0.241 218 I C 2.279 178.397 176.117 0.003 0.000 1.070 218 I CA 1.856 63.137 61.300 -0.032 0.000 1.327 218 I CB -0.231 37.749 38.000 -0.035 0.000 1.034 218 I HN 0.034 nan 8.210 nan 0.000 0.405 219 G N -0.151 108.651 108.800 0.002 0.000 2.476 219 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.218 219 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.218 219 G C 1.706 176.626 174.900 0.034 0.000 1.164 219 G CA 0.922 46.028 45.100 0.011 0.000 0.768 219 G HN 0.595 nan 8.290 nan 0.000 0.560 220 A N 0.322 123.170 122.820 0.047 0.000 1.898 220 A HA 0.092 4.411 4.320 -0.002 0.000 0.216 220 A C 2.490 180.180 177.584 0.176 0.000 1.181 220 A CA 1.795 53.884 52.037 0.088 0.000 0.620 220 A CB -0.340 18.713 19.000 0.088 0.000 0.819 220 A HN 0.391 nan 8.150 nan 0.000 0.442 221 M N -0.407 119.300 119.600 0.178 0.000 2.080 221 M HA -0.177 4.302 4.480 -0.002 0.000 0.260 221 M C 2.523 179.101 176.300 0.463 0.000 1.068 221 M CA 1.622 57.129 55.300 0.346 0.000 1.109 221 M CB -0.412 32.203 32.600 0.025 0.000 1.342 221 M HN 0.480 nan 8.290 nan 0.000 0.405 222 A N 0.237 123.191 122.820 0.222 0.000 1.873 222 A HA -0.018 4.301 4.320 -0.002 0.000 0.215 222 A C 2.382 180.037 177.584 0.117 0.000 1.186 222 A CA 1.816 53.958 52.037 0.174 0.000 0.616 222 A CB -1.061 17.986 19.000 0.079 0.000 0.823 222 A HN 0.484 nan 8.150 nan 0.000 0.442 223 A N -0.395 122.456 122.820 0.053 0.000 1.908 223 A HA -0.121 4.197 4.320 -0.002 0.000 0.218 223 A C 2.452 179.982 177.584 -0.090 0.000 1.181 223 A CA 2.262 54.262 52.037 -0.061 0.000 0.627 223 A CB -0.958 18.001 19.000 -0.069 0.000 0.818 223 A HN 0.461 nan 8.150 nan 0.000 0.445 224 S N -0.845 114.896 115.700 0.069 0.000 2.368 224 S HA -0.158 4.311 4.470 -0.002 0.000 0.225 224 S C 2.099 176.751 174.600 0.087 0.000 1.030 224 S CA 1.637 59.901 58.200 0.106 0.000 0.999 224 S CB -0.301 62.988 63.200 0.148 0.000 0.844 224 S HN 0.633 nan 8.310 nan 0.000 0.459 225 R N 1.099 121.626 120.500 0.045 0.000 2.115 225 R HA 0.046 4.385 4.340 -0.002 0.000 0.230 225 R C 1.319 177.782 176.300 0.271 0.000 1.111 225 R CA 1.387 57.495 56.100 0.013 0.000 0.976 225 R CB -0.658 29.755 30.300 0.189 0.000 0.870 225 R HN 0.431 nan 8.270 nan 0.000 0.445 226 G N -1.029 107.884 108.800 0.188 0.000 2.131 226 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.223 226 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.223 226 G C 0.219 175.254 174.900 0.225 0.000 0.990 226 G CA 0.163 45.364 45.100 0.168 0.000 0.671 226 G HN 0.612 nan 8.290 nan 0.000 0.521 227 C N -1.079 118.335 119.300 0.190 0.000 2.401 227 C HA 0.922 5.381 4.460 -0.002 0.000 0.356 227 C C 0.672 175.664 174.990 0.003 0.000 1.192 227 C CA -0.967 58.081 59.018 0.049 0.000 2.028 227 C CB 1.822 29.629 27.740 0.112 0.000 2.344 227 C HN 1.054 nan 8.230 nan 0.000 0.525 228 V N 1.870 121.753 119.914 -0.053 0.000 2.495 228 V HA 0.680 4.799 4.120 -0.002 0.000 0.298 228 V C -0.667 175.397 176.094 -0.050 0.000 1.031 228 V CA -0.238 62.037 62.300 -0.043 0.000 0.871 228 V CB 1.783 33.572 31.823 -0.056 0.000 0.988 228 V HN 0.900 nan 8.190 nan 0.000 0.432 229 V N 8.384 128.278 119.914 -0.034 0.000 2.334 229 V HA 0.469 4.588 4.120 -0.002 0.000 0.281 229 V C 0.026 176.089 176.094 -0.051 0.000 1.016 229 V CA -0.336 61.941 62.300 -0.039 0.000 0.832 229 V CB 1.351 33.160 31.823 -0.023 0.000 0.999 229 V HN 0.724 nan 8.190 nan 0.000 0.439 230 I N 4.964 125.483 120.570 -0.085 0.000 2.287 230 I HA 0.591 4.760 4.170 -0.002 0.000 0.290 230 I C 0.568 176.632 176.117 -0.089 0.000 1.069 230 I CA -0.056 61.177 61.300 -0.112 0.000 1.237 230 I CB 1.029 38.911 38.000 -0.196 0.000 1.418 230 I HN 0.626 nan 8.210 nan 0.000 0.481 231 A N 4.625 127.418 122.820 -0.044 0.000 2.304 231 A HA 0.580 4.899 4.320 -0.002 0.000 0.323 231 A C -0.008 177.574 177.584 -0.004 0.000 1.195 231 A CA -0.474 51.562 52.037 -0.002 0.000 0.826 231 A CB 1.368 20.397 19.000 0.048 0.000 1.184 231 A HN 0.582 nan 8.150 nan 0.000 0.496 232 S N 1.272 116.977 115.700 0.009 0.000 2.523 232 S HA 0.478 4.947 4.470 -0.002 0.000 0.275 232 S C -0.656 173.976 174.600 0.053 0.000 1.281 232 S CA -0.206 58.007 58.200 0.021 0.000 1.050 232 S CB 0.294 63.514 63.200 0.034 0.000 0.937 232 S HN 1.149 nan 8.310 nan 0.000 0.492 233 L N 5.531 126.789 121.223 0.058 0.000 2.489 233 L HA 0.516 4.855 4.340 -0.002 0.000 0.257 233 L C -0.886 176.025 176.870 0.069 0.000 1.215 233 L CA -0.202 54.677 54.840 0.064 0.000 0.915 233 L CB 0.797 42.894 42.059 0.063 0.000 1.146 233 L HN 0.709 nan 8.230 nan 0.000 0.494 234 N N 4.853 123.592 118.700 0.064 0.000 2.430 234 N HA 0.388 5.127 4.740 -0.002 0.000 0.265 234 N C -2.341 173.197 175.510 0.046 0.000 1.100 234 N CA -1.368 51.719 53.050 0.063 0.000 0.961 234 N CB 1.063 39.584 38.487 0.057 0.000 1.075 234 N HN 0.330 nan 8.380 nan 0.000 0.478 235 P HA -0.010 nan 4.420 nan 0.000 0.263 235 P C 0.465 177.780 177.300 0.024 0.000 1.276 235 P CA 0.053 63.173 63.100 0.034 0.000 0.986 235 P CB 0.617 32.337 31.700 0.033 0.000 1.105 236 T N 1.672 116.237 114.554 0.019 0.000 2.929 236 T HA -0.059 4.290 4.350 -0.002 0.000 0.271 236 T C 1.023 175.728 174.700 0.008 0.000 1.085 236 T CA 0.968 63.073 62.100 0.009 0.000 1.125 236 T CB -0.149 68.721 68.868 0.003 0.000 0.874 236 T HN 0.351 nan 8.240 nan 0.000 0.494 237 S N 1.352 117.060 115.700 0.013 0.000 2.731 237 S HA 0.073 4.542 4.470 -0.002 0.000 0.249 237 S C 0.724 175.329 174.600 0.008 0.000 1.390 237 S CA -0.441 57.765 58.200 0.011 0.000 0.964 237 S CB -0.124 63.085 63.200 0.015 0.000 0.965 237 S HN 0.700 nan 8.310 nan 0.000 0.579 238 N N 0.605 119.309 118.700 0.007 0.000 2.178 238 N HA -0.054 4.685 4.740 -0.002 0.000 0.222 238 N C -0.180 175.332 175.510 0.004 0.000 1.350 238 N CA 0.072 53.124 53.050 0.004 0.000 0.874 238 N CB 0.058 38.547 38.487 0.003 0.000 1.086 238 N HN 0.570 nan 8.380 nan 0.000 0.452 239 D N -1.022 119.379 120.400 0.002 0.000 2.501 239 D HA 0.141 4.780 4.640 -0.002 0.000 0.226 239 D C -0.770 175.530 176.300 -0.001 0.000 1.198 239 D CA -0.099 53.901 54.000 -0.000 0.000 0.830 239 D CB 0.065 40.864 40.800 -0.002 0.000 1.014 239 D HN 0.335 nan 8.370 nan 0.000 0.496 240 D N -0.544 119.856 120.400 0.000 0.000 2.530 240 D HA 0.180 4.819 4.640 -0.002 0.000 0.282 240 D C 0.428 176.729 176.300 0.001 0.000 1.204 240 D CA -0.344 53.656 54.000 -0.000 0.000 1.093 240 D CB 0.886 41.687 40.800 0.001 0.000 1.154 240 D HN -0.312 nan 8.370 nan 0.000 0.593 241 K N 0.062 120.463 120.400 0.001 0.000 2.706 241 K HA 0.170 4.489 4.320 -0.002 0.000 0.217 241 K C 0.797 177.401 176.600 0.006 0.000 1.019 241 K CA 0.146 56.435 56.287 0.002 0.000 1.181 241 K CB -0.450 32.051 32.500 0.002 0.000 0.940 241 K HN 0.267 nan 8.250 nan 0.000 0.491 242 I N -0.551 120.024 120.570 0.008 0.000 2.716 242 I HA -0.161 4.008 4.170 -0.002 0.000 0.259 242 I C 1.798 177.924 176.117 0.015 0.000 1.172 242 I CA 0.505 61.812 61.300 0.011 0.000 1.478 242 I CB -0.220 37.787 38.000 0.011 0.000 1.104 242 I HN 0.083 nan 8.210 nan 0.000 0.439 243 V N -1.121 118.801 119.914 0.013 0.000 2.515 243 V HA -0.184 3.935 4.120 -0.002 0.000 0.250 243 V C 2.325 178.430 176.094 0.017 0.000 1.058 243 V CA 1.791 64.101 62.300 0.017 0.000 1.064 243 V CB -0.796 31.035 31.823 0.013 0.000 0.675 243 V HN 0.340 nan 8.190 nan 0.000 0.461 244 E N 0.898 121.106 120.200 0.012 0.000 2.110 244 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 244 E C 1.772 178.382 176.600 0.016 0.000 0.988 244 E CA 1.547 57.954 56.400 0.012 0.000 0.804 244 E CB -0.497 29.208 29.700 0.008 0.000 0.745 244 E HN 0.589 nan 8.360 nan 0.000 0.458 245 L N -0.662 120.572 121.223 0.018 0.000 2.156 245 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 245 L C 2.341 179.228 176.870 0.028 0.000 1.095 245 L CA 0.819 55.672 54.840 0.022 0.000 0.770 245 L CB -0.555 41.517 42.059 0.022 0.000 0.914 245 L HN 0.066 nan 8.230 nan 0.000 0.439 246 V N -0.397 119.534 119.914 0.029 0.000 2.307 246 V HA -0.276 3.843 4.120 -0.002 0.000 0.245 246 V C 2.534 178.649 176.094 0.034 0.000 1.045 246 V CA 1.684 64.004 62.300 0.035 0.000 1.024 246 V CB -0.524 31.321 31.823 0.037 0.000 0.651 246 V HN 0.467 nan 8.190 nan 0.000 0.449 247 K N -0.183 120.235 120.400 0.030 0.000 2.211 247 K HA -0.256 4.063 4.320 -0.002 0.000 0.204 247 K C 2.014 178.628 176.600 0.023 0.000 1.047 247 K CA 1.736 58.040 56.287 0.028 0.000 0.935 247 K CB 0.035 32.550 32.500 0.023 0.000 0.728 247 K HN 0.409 nan 8.250 nan 0.000 0.452 248 E N 0.206 120.420 120.200 0.023 0.000 2.028 248 E HA -0.020 4.329 4.350 -0.002 0.000 0.190 248 E C 1.680 178.294 176.600 0.025 0.000 0.984 248 E CA 1.326 57.739 56.400 0.021 0.000 0.800 248 E CB -0.184 29.529 29.700 0.021 0.000 0.758 248 E HN 0.391 nan 8.360 nan 0.000 0.448 249 A N -0.147 122.691 122.820 0.031 0.000 2.178 249 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 249 A C 2.129 179.731 177.584 0.030 0.000 1.157 249 A CA 1.581 53.640 52.037 0.036 0.000 0.689 249 A CB -0.291 18.737 19.000 0.047 0.000 0.787 249 A HN 0.155 nan 8.150 nan 0.000 0.465 250 S N -0.804 114.912 115.700 0.028 0.000 2.427 250 S HA -0.001 4.468 4.470 -0.002 0.000 0.224 250 S C 1.968 176.577 174.600 0.014 0.000 1.047 250 S CA 0.462 58.676 58.200 0.024 0.000 0.953 250 S CB -0.154 63.064 63.200 0.030 0.000 0.824 250 S HN 0.655 nan 8.310 nan 0.000 0.502 251 R N 1.127 121.635 120.500 0.012 0.000 2.152 251 R HA -0.001 4.338 4.340 -0.002 0.000 0.232 251 R C 2.513 178.814 176.300 0.001 0.000 1.117 251 R CA 1.256 57.358 56.100 0.003 0.000 0.981 251 R CB -0.390 29.911 30.300 0.002 0.000 0.870 251 R HN 0.318 nan 8.270 nan 0.000 0.451 252 S N 1.001 116.706 115.700 0.007 0.000 2.371 252 S HA -0.074 4.395 4.470 -0.002 0.000 0.224 252 S C 1.269 175.869 174.600 0.000 0.000 1.029 252 S CA 1.209 59.413 58.200 0.007 0.000 0.978 252 S CB 0.012 63.222 63.200 0.016 0.000 0.833 252 S HN 0.273 nan 8.310 nan 0.000 0.466 253 N N 0.804 119.503 118.700 -0.002 0.000 2.280 253 N HA 0.317 5.056 4.740 -0.002 0.000 0.192 253 N C -0.579 174.925 175.510 -0.009 0.000 1.109 253 N CA 0.005 53.048 53.050 -0.012 0.000 0.855 253 N CB 0.704 39.180 38.487 -0.018 0.000 0.974 253 N HN 0.166 nan 8.380 nan 0.000 0.482 254 S N -1.471 114.225 115.700 -0.007 0.000 2.664 254 S HA 0.363 4.832 4.470 -0.002 0.000 0.304 254 S C 0.976 175.563 174.600 -0.020 0.000 1.099 254 S CA -0.601 57.593 58.200 -0.009 0.000 1.003 254 S CB 1.976 65.173 63.200 -0.004 0.000 1.092 254 S HN 0.065 nan 8.310 nan 0.000 0.525 255 T N 1.337 115.876 114.554 -0.024 0.000 3.010 255 T HA 0.206 4.554 4.350 -0.002 0.000 0.252 255 T C 0.304 174.974 174.700 -0.049 0.000 1.047 255 T CA 0.476 62.550 62.100 -0.043 0.000 1.140 255 T CB 0.158 69.001 68.868 -0.042 0.000 0.885 255 T HN 0.456 nan 8.240 nan 0.000 0.464 256 S N 0.285 115.969 115.700 -0.026 0.000 2.549 256 S HA 0.679 5.148 4.470 -0.002 0.000 0.280 256 S C -1.489 173.106 174.600 -0.009 0.000 1.109 256 S CA -0.741 57.447 58.200 -0.021 0.000 0.905 256 S CB 2.182 65.389 63.200 0.012 0.000 1.081 256 S HN 0.176 nan 8.310 nan 0.000 0.477 257 L N 2.480 123.696 121.223 -0.012 0.000 2.362 257 L HA 0.753 5.092 4.340 -0.002 0.000 0.271 257 L C -1.559 175.316 176.870 0.009 0.000 1.002 257 L CA -0.750 54.092 54.840 0.002 0.000 0.818 257 L CB 1.882 43.943 42.059 0.003 0.000 1.298 257 L HN 0.465 nan 8.230 nan 0.000 0.420 258 V N 5.290 125.226 119.914 0.037 0.000 2.447 258 V HA 0.458 4.577 4.120 -0.002 0.000 0.292 258 V C -0.229 175.985 176.094 0.201 0.000 1.021 258 V CA -0.474 61.873 62.300 0.077 0.000 0.850 258 V CB 1.739 33.563 31.823 0.001 0.000 1.005 258 V HN 0.590 nan 8.190 nan 0.000 0.426 259 I N 1.913 122.627 120.570 0.241 0.000 2.689 259 I HA 0.834 5.003 4.170 -0.002 0.000 0.299 259 I C 0.383 176.610 176.117 0.184 0.000 1.059 259 I CA -0.601 60.846 61.300 0.244 0.000 1.055 259 I CB 2.490 40.544 38.000 0.091 0.000 1.243 259 I HN 0.561 nan 8.210 nan 0.000 0.425 260 S N 2.803 118.441 115.700 -0.103 0.000 2.593 260 S HA 0.534 5.003 4.470 -0.002 0.000 0.269 260 S C 0.307 174.699 174.600 -0.346 0.000 1.334 260 S CA 0.035 57.835 58.200 -0.667 0.000 1.015 260 S CB 1.117 63.789 63.200 -0.880 0.000 0.912 260 S HN 0.918 nan 8.310 nan 0.000 0.541 261 T N -1.795 112.531 114.554 -0.380 0.000 2.762 261 T HA 0.466 4.815 4.350 -0.002 0.000 0.272 261 T C 0.053 174.644 174.700 -0.182 0.000 0.982 261 T CA -0.666 61.310 62.100 -0.206 0.000 1.013 261 T CB 0.430 69.210 68.868 -0.148 0.000 1.309 261 T HN 0.380 nan 8.240 nan 0.000 0.572 262 D N 0.264 120.595 120.400 -0.115 0.000 2.117 262 D HA 0.033 4.672 4.640 -0.002 0.000 0.198 262 D C 0.834 177.082 176.300 -0.087 0.000 0.982 262 D CA 0.782 54.730 54.000 -0.086 0.000 0.828 262 D CB -0.592 40.175 40.800 -0.056 0.000 0.967 262 D HN 0.350 nan 8.370 nan 0.000 0.464 263 V N 2.532 122.395 119.914 -0.086 0.000 2.555 263 V HA 0.022 4.141 4.120 -0.002 0.000 0.286 263 V C 0.181 176.218 176.094 -0.095 0.000 1.044 263 V CA -0.528 61.732 62.300 -0.066 0.000 1.026 263 V CB 0.978 32.778 31.823 -0.040 0.000 0.981 263 V HN -0.035 nan 8.190 nan 0.000 0.480 264 D N 3.643 124.009 120.400 -0.056 0.000 2.455 264 D HA 0.376 5.015 4.640 -0.002 0.000 0.241 264 D C 1.214 177.504 176.300 -0.016 0.000 1.138 264 D CA 1.650 55.625 54.000 -0.043 0.000 0.877 264 D CB 1.023 41.829 40.800 0.011 0.000 1.187 264 D HN 0.931 nan 8.370 nan 0.000 0.451 265 G N 2.305 111.091 108.800 -0.024 0.000 2.205 265 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.261 265 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.261 265 G C 0.409 175.353 174.900 0.073 0.000 0.980 265 G CA 0.436 45.579 45.100 0.072 0.000 0.632 265 G HN 0.586 nan 8.290 nan 0.000 0.533 266 E N -0.356 119.781 120.200 -0.106 0.000 2.216 266 E HA 0.563 4.911 4.350 -0.002 0.000 0.279 266 E C -0.620 175.819 176.600 -0.267 0.000 0.997 266 E CA -1.054 55.315 56.400 -0.052 0.000 0.817 266 E CB 0.686 30.363 29.700 -0.038 0.000 1.096 266 E HN 0.294 nan 8.360 nan 0.000 0.393 267 W N 1.729 123.015 121.300 -0.023 0.000 2.962 267 W HA 0.364 5.024 4.660 -0.001 0.000 0.341 267 W C -0.474 176.004 176.519 -0.068 0.000 1.155 267 W CA -0.624 56.697 57.345 -0.039 0.000 1.165 267 W CB 1.540 30.975 29.460 -0.042 0.000 1.435 267 W HN 0.392 nan 8.180 nan 0.000 0.546 268 Q N 0.917 120.806 119.800 0.150 0.000 2.312 268 Q HA 0.654 4.993 4.340 -0.002 0.000 0.263 268 Q C -1.303 174.668 176.000 -0.048 0.000 0.995 268 Q CA -0.712 55.092 55.803 0.003 0.000 0.853 268 Q CB 2.233 30.964 28.738 -0.013 0.000 1.300 268 Q HN 0.346 nan 8.270 nan 0.000 0.448 269 V N 4.733 124.501 119.914 -0.243 0.000 2.350 269 V HA 0.322 4.441 4.120 -0.002 0.000 0.285 269 V C -0.985 174.973 176.094 -0.225 0.000 1.014 269 V CA -0.708 61.426 62.300 -0.277 0.000 0.831 269 V CB 1.089 32.583 31.823 -0.548 0.000 1.000 269 V HN 0.596 nan 8.190 nan 0.000 0.433 270 L N 4.973 126.133 121.223 -0.106 0.000 2.262 270 L HA 0.575 4.914 4.340 -0.002 0.000 0.288 270 L C 0.501 177.327 176.870 -0.074 0.000 1.035 270 L CA 0.413 55.206 54.840 -0.077 0.000 0.820 270 L CB 1.507 43.537 42.059 -0.047 0.000 1.204 270 L HN 0.592 nan 8.230 nan 0.000 0.424 271 T N 3.056 117.555 114.554 -0.092 0.000 2.823 271 T HA 0.506 4.855 4.350 -0.002 0.000 0.279 271 T C 0.179 174.762 174.700 -0.197 0.000 0.998 271 T CA -0.718 61.303 62.100 -0.132 0.000 0.994 271 T CB 1.178 69.953 68.868 -0.155 0.000 0.960 271 T HN 0.325 nan 8.240 nan 0.000 0.448 272 R N 1.934 122.314 120.500 -0.199 0.000 2.198 272 R HA 0.270 4.609 4.340 -0.002 0.000 0.339 272 R C 1.415 177.492 176.300 -0.372 0.000 1.020 272 R CA -0.261 55.709 56.100 -0.216 0.000 0.864 272 R CB 0.482 30.700 30.300 -0.136 0.000 1.105 272 R HN 0.807 nan 8.270 nan 0.000 0.463 273 T N -0.802 113.442 114.554 -0.517 0.000 3.148 273 T HA 0.214 4.562 4.350 -0.002 0.000 0.253 273 T C 0.868 175.284 174.700 -0.473 0.000 1.134 273 T CA 0.256 61.833 62.100 -0.872 0.000 1.051 273 T CB 0.322 68.565 68.868 -1.041 0.000 0.959 273 T HN 0.696 nan 8.240 nan 0.000 0.525 274 G N 0.528 109.168 108.800 -0.267 0.000 2.353 274 G HA2 0.188 4.147 3.960 -0.002 0.000 0.308 274 G HA3 0.188 4.147 3.960 -0.002 0.000 0.308 274 G C -1.453 173.396 174.900 -0.085 0.000 1.418 274 G CA -0.953 44.056 45.100 -0.152 0.000 0.966 274 G HN 0.320 nan 8.290 nan 0.000 0.638 275 E N 0.172 120.341 120.200 -0.052 0.000 2.752 275 E HA 0.331 4.680 4.350 -0.002 0.000 0.241 275 E C 1.566 178.167 176.600 0.001 0.000 1.016 275 E CA 1.485 57.875 56.400 -0.016 0.000 0.952 275 E CB -0.370 29.330 29.700 -0.000 0.000 0.921 275 E HN 2.275 nan 8.360 nan 0.000 0.515 276 G N 3.947 112.755 108.800 0.013 0.000 2.196 276 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.268 276 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.268 276 G C 0.371 175.289 174.900 0.029 0.000 0.975 276 G CA 0.609 45.731 45.100 0.035 0.000 0.648 276 G HN 0.479 nan 8.290 nan 0.000 0.538 277 L N -0.515 120.712 121.223 0.007 0.000 2.479 277 L HA 0.415 4.754 4.340 -0.002 0.000 0.249 277 L C 1.220 178.093 176.870 0.005 0.000 1.178 277 L CA -0.731 54.125 54.840 0.027 0.000 0.811 277 L CB 0.373 42.440 42.059 0.013 0.000 1.187 277 L HN 0.247 nan 8.230 nan 0.000 0.480 278 Q N 0.457 120.278 119.800 0.035 0.000 2.352 278 Q HA 0.124 4.463 4.340 -0.002 0.000 0.260 278 Q C -0.784 175.187 176.000 -0.047 0.000 0.976 278 Q CA -0.065 55.748 55.803 0.016 0.000 0.881 278 Q CB 0.757 29.532 28.738 0.062 0.000 1.235 278 Q HN 0.352 nan 8.270 nan 0.000 0.419 279 R N 3.236 123.709 120.500 -0.044 0.000 2.297 279 R HA 0.379 4.718 4.340 -0.002 0.000 0.308 279 R C -0.571 175.697 176.300 -0.053 0.000 1.029 279 R CA -0.358 55.696 56.100 -0.076 0.000 0.929 279 R CB 0.652 30.918 30.300 -0.056 0.000 1.046 279 R HN 0.532 nan 8.270 nan 0.000 0.461 280 L N 1.033 122.209 121.223 -0.079 0.000 2.352 280 L HA 0.537 4.876 4.340 -0.002 0.000 0.269 280 L C 0.414 177.278 176.870 -0.009 0.000 1.034 280 L CA -0.670 54.159 54.840 -0.018 0.000 0.806 280 L CB 1.984 44.047 42.059 0.006 0.000 1.244 280 L HN 0.553 nan 8.230 nan 0.000 0.447 281 T N 0.924 115.495 114.554 0.029 0.000 2.971 281 T HA 0.512 4.861 4.350 -0.002 0.000 0.304 281 T C -1.202 173.526 174.700 0.048 0.000 1.038 281 T CA -0.523 61.573 62.100 -0.007 0.000 1.007 281 T CB 0.722 69.581 68.868 -0.016 0.000 1.055 281 T HN 0.842 nan 8.240 nan 0.000 0.451 282 H N 0.995 120.007 119.070 -0.097 0.000 3.008 282 H HA 0.620 5.175 4.556 -0.002 0.000 0.354 282 H C -1.342 173.924 175.328 -0.104 0.000 1.252 282 H CA -0.656 55.306 56.048 -0.143 0.000 1.117 282 H CB 1.556 31.044 29.762 -0.455 0.000 1.857 282 H HN 0.527 nan 8.280 nan 0.000 0.547 283 T N 1.161 115.723 114.554 0.014 0.000 2.943 283 T HA 0.501 4.850 4.350 -0.002 0.000 0.284 283 T C -0.828 173.942 174.700 0.118 0.000 1.015 283 T CA -0.564 61.550 62.100 0.025 0.000 1.042 283 T CB 0.666 69.575 68.868 0.068 0.000 1.055 283 T HN 0.317 nan 8.240 nan 0.000 0.500 284 L N 3.453 124.755 121.223 0.131 0.000 2.410 284 L HA 0.494 4.833 4.340 -0.002 0.000 0.270 284 L C -0.909 176.079 176.870 0.195 0.000 0.983 284 L CA -0.524 54.429 54.840 0.187 0.000 0.822 284 L CB 2.155 44.323 42.059 0.182 0.000 1.285 284 L HN 0.503 nan 8.230 nan 0.000 0.409 285 Q N 2.242 122.145 119.800 0.172 0.000 2.316 285 Q HA 0.750 5.089 4.340 -0.002 0.000 0.264 285 Q C -0.303 175.700 176.000 0.006 0.000 0.987 285 Q CA -0.455 55.450 55.803 0.170 0.000 0.852 285 Q CB 2.173 31.065 28.738 0.258 0.000 1.287 285 Q HN 0.731 nan 8.270 nan 0.000 0.448 286 T N -1.723 112.815 114.554 -0.027 0.000 2.901 286 T HA 0.875 5.224 4.350 -0.002 0.000 0.293 286 T C -0.401 174.187 174.700 -0.186 0.000 1.084 286 T CA -0.737 61.199 62.100 -0.272 0.000 1.008 286 T CB 1.840 70.631 68.868 -0.128 0.000 1.170 286 T HN 0.554 nan 8.240 nan 0.000 0.509 287 S N 0.228 115.767 115.700 -0.268 0.000 2.570 287 S HA 0.662 5.131 4.470 -0.002 0.000 0.270 287 S C -1.796 172.722 174.600 -0.136 0.000 1.149 287 S CA -0.989 57.187 58.200 -0.040 0.000 0.837 287 S CB 0.811 64.155 63.200 0.240 0.000 1.124 287 S HN 0.727 nan 8.310 nan 0.000 0.465 288 Y N 0.527 120.869 120.300 0.070 0.000 2.376 288 Y HA 0.730 5.278 4.550 -0.002 0.000 0.325 288 Y C 1.225 177.151 175.900 0.043 0.000 1.199 288 Y CA 0.649 58.779 58.100 0.050 0.000 1.206 288 Y CB 1.712 40.201 38.460 0.048 0.000 1.229 288 Y HN 1.123 nan 8.280 nan 0.000 0.480 289 G N 0.292 109.219 108.800 0.212 0.000 3.234 289 G HA2 0.266 4.225 3.960 -0.002 0.000 0.159 289 G HA3 0.266 4.225 3.960 -0.002 0.000 0.159 289 G C -1.101 173.832 174.900 0.055 0.000 1.175 289 G CA -0.731 44.433 45.100 0.106 0.000 0.900 289 G HN 0.512 nan 8.290 nan 0.000 0.621 290 E N 0.049 120.229 120.200 -0.034 0.000 2.383 290 E HA 0.206 4.555 4.350 -0.002 0.000 0.264 290 E C -0.229 176.286 176.600 -0.142 0.000 1.050 290 E CA -0.336 55.941 56.400 -0.206 0.000 0.896 290 E CB 0.146 29.629 29.700 -0.362 0.000 0.982 290 E HN 0.525 nan 8.360 nan 0.000 0.424 291 H N 1.981 121.073 119.070 0.037 0.000 2.713 291 H HA -0.170 4.385 4.556 -0.002 0.000 0.311 291 H C 0.232 175.590 175.328 0.049 0.000 1.175 291 H CA 0.830 56.894 56.048 0.027 0.000 1.143 291 H CB -2.124 27.649 29.762 0.019 0.000 1.434 291 H HN 0.578 nan 8.280 nan 0.000 0.418 292 S N -2.787 113.001 115.700 0.146 0.000 3.445 292 S HA -0.185 4.284 4.470 -0.002 0.000 0.319 292 S C 0.815 175.604 174.600 0.315 0.000 1.209 292 S CA 0.723 59.052 58.200 0.214 0.000 0.934 292 S CB -1.134 62.129 63.200 0.105 0.000 0.999 292 S HN 0.401 nan 8.310 nan 0.000 0.582 293 V N 1.908 121.950 119.914 0.214 0.000 2.470 293 V HA 0.275 4.394 4.120 -0.002 0.000 0.276 293 V C 0.387 176.541 176.094 0.100 0.000 1.040 293 V CA -0.197 62.183 62.300 0.134 0.000 1.008 293 V CB 1.049 32.928 31.823 0.093 0.000 0.990 293 V HN 0.424 nan 8.190 nan 0.000 0.477 294 L N 6.035 127.256 121.223 -0.002 0.000 2.375 294 L HA 0.569 4.908 4.340 -0.002 0.000 0.271 294 L C 0.334 177.116 176.870 -0.147 0.000 1.107 294 L CA 0.878 55.601 54.840 -0.195 0.000 0.806 294 L CB 1.716 43.582 42.059 -0.322 0.000 1.146 294 L HN 0.712 nan 8.230 nan 0.000 0.447 295 T N 5.589 120.034 114.554 -0.181 0.000 2.848 295 T HA 0.545 4.894 4.350 -0.002 0.000 0.285 295 T C -0.306 174.241 174.700 -0.256 0.000 0.995 295 T CA -0.238 61.782 62.100 -0.133 0.000 0.970 295 T CB 0.953 69.803 68.868 -0.030 0.000 0.976 295 T HN 0.384 nan 8.240 nan 0.000 0.441 296 I N 4.108 124.602 120.570 -0.127 0.000 2.304 296 I HA 0.218 4.387 4.170 -0.002 0.000 0.291 296 I C 0.211 176.338 176.117 0.017 0.000 1.018 296 I CA -0.910 60.339 61.300 -0.086 0.000 1.260 296 I CB 0.528 38.593 38.000 0.110 0.000 1.390 296 I HN 0.527 nan 8.210 nan 0.000 0.475 297 H N 5.672 124.805 119.070 0.105 0.000 2.975 297 H HA 0.094 4.649 4.556 -0.002 0.000 0.303 297 H C 0.755 176.098 175.328 0.025 0.000 1.023 297 H CA -0.034 56.053 56.048 0.064 0.000 1.473 297 H CB 0.647 30.440 29.762 0.052 0.000 1.498 297 H HN 0.596 nan 8.280 nan 0.000 0.549 298 T N 1.713 116.309 114.554 0.070 0.000 3.000 298 T HA -0.040 4.309 4.350 -0.002 0.000 0.233 298 T C 1.311 175.979 174.700 -0.054 0.000 1.036 298 T CA 0.390 62.417 62.100 -0.123 0.000 1.333 298 T CB 0.149 68.855 68.868 -0.270 0.000 1.048 298 T HN 0.504 nan 8.240 nan 0.000 0.425 299 S N 0.000 115.670 115.700 -0.050 0.000 2.498 299 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 299 S CA 0.000 58.179 58.200 -0.036 0.000 1.107 299 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517